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name Structure Reference Source Properties Activities Metabolism

2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

AlkaPlorer ID: AK025592

Synonym: None

IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

Structure

SMILES: CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1

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InChI: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

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InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Isaria sinclairii Isaria Cordycipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 307.478

TPSA？: 66.48

MolLogP？: 3.204300000000001

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Danio rerio Danio rerio Inhibition nan % 10.1016/j.ejmech.2019.04.020
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -44.0 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -22.88 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -12.61 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) 17.62 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Max (Mean) -11.21 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Max (Mean) -9.985 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Max (Mean) 2.64 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Max (Mean) 4.94 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) -14.39 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) -7.0 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) 14.97 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) 34.8 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Max (Mean) -5.3 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Max (Mean) -0.24 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Max (Mean) 0.36 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Max (Mean) 1.92 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) 8.74 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) 19.49 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) 45.54 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) 86.7 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Max (Mean) -0.648 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Max (Mean) 1.86 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Max (Mean) 2.17 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Max (Mean) 13.39 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) -16.16 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) -15.66 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) 49.25 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) 86.75 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Max (Mean) -2.88 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Max (Mean) -2.46 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Max (Mean) -1.95 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Max (Mean) 0.75 % 10.6019/CHEMBL5209801
Homo sapiens Bromodomain-containing protein 4 Delta TM -5.23 C None
Homo sapiens BV-173 IC50 6300.0 nM 10.1021/ml4002425
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) 0.14 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) 0.83 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) 6.56 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) 16.69 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Max (Mean) -3.737 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Max (Mean) -2.61 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Max (Mean) -2.53 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Max (Mean) -2.22 % 10.6019/CHEMBL5209801
Homo sapiens Casein kinase I delta Delta TM -0.21 C None
Homo sapiens CCRF-CEM IC50 6800.0 nM 10.1021/ml4002425
Homo sapiens Ceramide synthase 2 IC50 6400.0 nM 10.1021/acs.jmedchem.0c01664
Homo sapiens Ceramide synthase 2 Ki 2150.0 nM 10.1021/acs.jmedchem.0c01664
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -27.42 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -27.25 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -20.18 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) 55.25 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Max (Mean) -2.35 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Max (Mean) -2.12 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Max (Mean) -1.373 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Max (Mean) 0.5 % 10.6019/CHEMBL5209801
Homo sapiens Cyclin-dependent kinase 2 Delta TM -2.2 C None
Homo sapiens DU-145 IC50 6500.0 nM 10.1021/ml4002425
Homo sapiens Fibroblast Growth Rate -0.95 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.91 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.88 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.82 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.71 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.7 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.59 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate -0.42 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast growth factor receptor 3 Delta TM -0.76 C None
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -28.72 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -24.76 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) 28.93 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) 60.62 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Max (Mean) 0.09 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Max (Mean) 0.61 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Max (Mean) 1.14 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Max (Mean) 2.82 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) -12.92 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) -4.9 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) -1.08 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) 69.1 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Max (Mean) -2.15 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Max (Mean) -1.82 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Max (Mean) -1.7 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Max (Mean) 2.015 % 10.6019/CHEMBL5209801
Homo sapiens Glycogen synthase kinase-3 beta Delta TM -0.97 C None
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) -37.93 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) -14.19 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) 7.2 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) 78.22 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Max (Mean) -3.26 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Max (Mean) -2.01 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Max (Mean) -1.4 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Max (Mean) -1.36 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 35 %Inhib (Mean) 9.04 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 35 %Max (Mean) 7.06 % 10.6019/CHEMBL5209801
Homo sapiens HCT-116 IC50 5000.0 nM 10.1021/np2000528
Homo sapiens HEK-293T Growth Rate -0.91 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.74 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.63 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.52 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.5 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.41 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.4 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate -0.33 None 10.6019/CHEMBL5058564
Homo sapiens Histone deacetylase 6 Inhibition -0.16 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 18.99 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens Activity 1.0 bpm 10.1021/acs.jmedchem.6b01575
Homo sapiens Homo sapiens Activity 8.0 bpm 10.1021/acs.jmedchem.6b01575
Homo sapiens Homo sapiens Activity 20.0 % 10.1016/j.bmcl.2013.09.058
Homo sapiens Homo sapiens Activity 38.0 % 10.1016/j.bmcl.2018.10.042
Homo sapiens Homo sapiens Activity 80.0 % 10.1016/j.bmcl.2018.10.042
Homo sapiens Homo sapiens ED50 0.02 mg.kg-1 10.1016/j.bmcl.2018.10.042
Homo sapiens Homo sapiens ED50 0.041 mg.kg-1 10.1016/j.bmcl.2018.10.042
Homo sapiens Homo sapiens T1/2 89.0 hr 10.1021/ml500422m
Homo sapiens Homo sapiens T1/2 120.0 hr 10.1124/dmd.110.035378
Homo sapiens Homo sapiens T1/2 216.0 hr 10.1016/j.bmcl.2013.09.058
Homo sapiens Homo sapiens T1/2 216.0 hr 10.1021/acs.jmedchem.5b01512
Homo sapiens Jurkat Activity nan None 10.1074/jbc.m609124200
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -18.69 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -6.9 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -6.31 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) 42.4 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Max (Mean) -3.21 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Max (Mean) -2.47 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Max (Mean) -2.45 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Max (Mean) -2.32 % 10.6019/CHEMBL5209801
Homo sapiens MAP kinase ERK2 Delta TM -0.67 C None
Homo sapiens MCF7 IC50 5000.0 nM 10.1021/np2000528
Homo sapiens MDA-MB-231 IC50 5000.0 nM 10.1021/np2000528
Homo sapiens MGC-803 GI nan None 10.1021/np2000528
Homo sapiens NALM-6 IC50 9600.0 nM 10.1021/ml4002425
Homo sapiens PC-3 IC50 9800.0 nM 10.1021/ml4002425
Homo sapiens Peregrin Delta TM -5.71 C None
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM -1.62 C None
Homo sapiens SH-SY5Y FC -20.61 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -15.94 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -13.76 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -11.2 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -10.09 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -10.0 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -9.815 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -9.432 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -8.679 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -8.311 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -8.239 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -7.822 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -6.692 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -6.498 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -6.442 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -6.084 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.887 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.608 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.512 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.502 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.361 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.196 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.169 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.081 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -5.072 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.993 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.933 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.823 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.716 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.508 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.492 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.37 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.295 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.25 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -4.063 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.993 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.966 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.952 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.605 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.568 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.375 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.182 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.133 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC -3.053 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC 3.289 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC 3.904 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC 4.377 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC 5.019 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y FC 6.88 None 10.1016/j.bmc.2016.11.015
Homo sapiens SH-SY5Y IC50 4710.0 nM 10.1016/j.bmc.2022.117043
Homo sapiens SK-BR-3 IC50 5000.0 nM 10.1021/np2000528
Homo sapiens SK-N-AS IC50 6110.0 nM 10.1016/j.bmc.2022.117043
Homo sapiens SK-N-SH FC -15.24 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -13.15 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -12.27 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -11.35 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -11.04 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -8.336 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -8.122 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -8.08 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -8.024 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -7.764 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -7.346 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -7.207 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -7.034 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -6.795 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -6.678 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -6.428 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -6.395 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -6.231 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -6.102 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.998 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.874 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.733 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.452 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.387 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.267 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.23 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -5.185 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.863 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.697 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.522 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.444 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.413 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.398 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.375 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.278 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.27 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.096 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -4.068 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.816 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.731 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.698 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.66 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.542 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.391 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -3.181 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -2.755 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC -2.75 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC 3.551 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC 3.812 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC 4.978 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC 5.63 None 10.1016/j.bmc.2016.11.015
Homo sapiens SK-N-SH FC 7.611 None 10.1016/j.bmc.2016.11.015
Homo sapiens Sphingosine-1-phosphate lyase 1 IC50 17000.0 nM 10.1021/jm500338n
Homo sapiens Sphingosine-1-phosphate lyase 1 IC50 52000.0 nM 10.1021/jm500338n
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 Activity nan None 10.1016/j.bmc.2016.11.015
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 EC50 0.3 nM 10.1016/j.bmcl.2013.09.058
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 EC50 2.0 nM 10.1016/j.bmcl.2011.10.085
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 EC50 7.2 nM 10.1016/j.bmcl.2015.11.090
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 EC50 10000.0 nM 10.1016/j.bmcl.2017.12.018
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 EC50 10000.0 nM 10.1021/jm050242f
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 Efficacy 115.0 % 10.1016/j.bmcl.2011.10.085
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 IC50 603.75 nM 10.1021/acs.jmedchem.1c01571
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 IC50 840.0 nM 10.1021/jm0492507
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) -23.16 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) -18.51 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) 14.5 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) 74.55 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Max (Mean) 48.61 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Max (Mean) 50.27 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Max (Mean) 54.2 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Max (Mean) 67.75 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-3 EC50 3.0 nM 10.1016/j.bmcl.2013.09.058
Homo sapiens Sphingosine 1-phosphate receptor Edg-3 EC50 2511.89 nM 10.1016/j.bmcl.2017.12.018
Homo sapiens Sphingosine 1-phosphate receptor Edg-3 EC50 10000.0 nM 10.1016/j.bmcl.2015.11.090
Homo sapiens Sphingosine 1-phosphate receptor Edg-3 EC50 10000.0 nM 10.1021/jm050242f
Homo sapiens Sphingosine 1-phosphate receptor Edg-3 IC50 10000.0 nM 10.1021/jm0492507
Homo sapiens Sphingosine 1-phosphate receptor Edg-5 EC50 10000.0 nM 10.1021/jm050242f
Homo sapiens Sphingosine 1-phosphate receptor Edg-5 IC50 10000.0 nM 10.1021/jm0492507
Homo sapiens Sphingosine 1-phosphate receptor Edg-6 EC50 0.3 nM 10.1016/j.bmcl.2013.09.058
Homo sapiens Sphingosine 1-phosphate receptor Edg-6 EC50 10000.0 nM 10.1021/jm050242f
Homo sapiens Sphingosine 1-phosphate receptor Edg-6 IC50 10000.0 nM 10.1021/jm0492507
Homo sapiens Sphingosine 1-phosphate receptor Edg-8 EC50 0.3 nM 10.1016/j.bmcl.2013.09.058
Homo sapiens Sphingosine 1-phosphate receptor Edg-8 EC50 3162.28 nM 10.1016/j.bmcl.2017.12.018
Homo sapiens Sphingosine 1-phosphate receptor Edg-8 EC50 10000.0 nM 10.1021/jm050242f
Homo sapiens Sphingosine 1-phosphate receptor Edg-8 IC50 2100.0 nM 10.1021/jm0492507
Homo sapiens Sphingosine kinase 1 Activity 0.6 % 10.1016/j.bmcl.2005.09.038
Homo sapiens Sphingosine kinase 1 Activity 0.6 % 10.1016/j.bmcl.2006.10.014
Homo sapiens Sphingosine kinase 2 Activity 13.0 % 10.1016/j.bmcl.2006.10.014
Homo sapiens Sphingosine kinase 2 Activity 14.1 % 10.1016/j.bmcl.2005.09.038
Homo sapiens Sphingosine kinase 2 Activity 76.0 % 10.1016/j.bmcl.2010.02.006
Homo sapiens Sphingosine kinase 2 Drug metabolism 100.0 % 10.1021/ml400194r
Homo sapiens SW-620 IC50 5000.0 nM 10.1021/np2000528
Homo sapiens Transcription intermediary factor 1-alpha Delta TM -4.52 C None
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) -23.32 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 6.16 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 7.84 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 51.63 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Max (Mean) -15.1 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Max (Mean) -7.28 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Max (Mean) -5.82 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Max (Mean) -1.794 % 10.6019/CHEMBL5209801
Homo sapiens Tyrosine-protein kinase ABL Delta TM -0.71 C None
Homo sapiens U-118-MG FC -8.478 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -6.815 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -6.304 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -5.872 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -5.646 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -5.543 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -5.506 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -5.339 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -5.283 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.997 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.92 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.917 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.745 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.704 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.486 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.485 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.343 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.301 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.205 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.104 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -4.052 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.867 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.817 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.768 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.749 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.664 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.53 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.431 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.402 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.272 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.147 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -3.018 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -2.939 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -2.658 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -2.576 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -2.565 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -2.562 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC -2.515 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC 3.242 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC 3.818 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC 4.017 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC 4.835 None 10.1016/j.bmc.2016.11.015
Homo sapiens U-118-MG FC 5.537 None 10.1016/j.bmc.2016.11.015
Homo sapiens U2OS Growth Rate -0.97 None 10.6019/CHEMBL5058564
Homo sapiens U2OS Growth Rate -0.74 None 10.6019/CHEMBL5058564
Homo sapiens U2OS Growth Rate -0.45 None 10.6019/CHEMBL5058564
Homo sapiens U2OS Growth Rate -0.31 None 10.6019/CHEMBL5058564
Homo sapiens U2OS Growth Rate -0.23 None 10.6019/CHEMBL5058564
Homo sapiens U2OS Growth Rate -0.13 None 10.6019/CHEMBL5058564
Homo sapiens U2OS Growth Rate 0.13 None 10.6019/CHEMBL5058564
Mus musculus FL5.12 Activity 30.0 % 10.1016/j.ejmech.2018.09.043
Mus musculus FL5.12 Activity 63.0 % 10.1016/j.ejmech.2018.09.043
Mus musculus FL5.12 Activity 68.0 % 10.1016/j.bmc.2016.07.038
Mus musculus FL5.12 Activity 82.0 None 10.1016/j.bmc.2016.07.038
Mus musculus FL5.12 Activity nan None 10.1016/j.ejmech.2018.09.043
Mus musculus FL5.12 IC50 2100.0 nM 10.1016/j.ejmech.2018.09.043
Mus musculus FL5.12 IC50 2400.0 nM 10.1016/j.bmc.2016.07.038
Mus musculus Mus musculus Activity 0.0 % 10.1016/j.bmcl.2019.05.015
Mus musculus Mus musculus Activity 0.02 ml 10.1016/j.bmcl.2015.10.026
Mus musculus Mus musculus Activity 0.04 ml 10.1016/j.bmcl.2015.10.026
Mus musculus Mus musculus Activity 0.29 10'3/mm3 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity 0.61 ml 10.1016/j.bmcl.2015.10.026
Mus musculus Mus musculus Activity 0.92 10'3/mm3 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity 1.28 10'3/mm3 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity 3.69 ml 10.1016/j.bmcl.2015.10.026
Mus musculus Mus musculus Activity 7.5 mg/dl 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity 8.8 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 19.0 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 29.5 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 33.1 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 34.2 mg/dl 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity 35.1 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 36.2 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 44.9 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 46.6 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 51.0 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 58.9 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 71.0 mg/dl 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity 73.6 % 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity 80.0 % 10.1016/j.bmcl.2012.11.053
Mus musculus Mus musculus Activity 90.0 % 10.1021/jm900278w
Mus musculus Mus musculus Activity 97.0 % 10.1016/j.bmcl.2015.10.026
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2012.04.129
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2022.128675
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.6b00089
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.8b00085
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.8b01695
Mus musculus Mus musculus Activity nan None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus Activity nan None 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Activity nan None 10.1021/jm2016107
Mus musculus Mus musculus Activity nan None 10.1021/ml400194r
Mus musculus Mus musculus Activity nan None 10.1021/ml500389m
Mus musculus Mus musculus Activity nan None 10.1021/np2000528
Mus musculus Mus musculus Drug metabolism 70.0 % 10.1021/ml400194r
Mus musculus Mus musculus ED50 0.02 mg.kg-1 10.1021/jm901776q
Mus musculus Mus musculus ED50 0.03 mg.kg-1 10.1016/j.bmcl.2010.02.006
Mus musculus Mus musculus ED50 0.15 mg.kg-1 10.1021/jm0492507
Mus musculus Mus musculus FC -3.16 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -2.32 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -2.28 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -1.85 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -1.46 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -1.26 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -1.12 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -1.1 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC -1.06 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.1 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.54 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.72 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.77 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.86 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.87 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.91 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.92 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.96 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 1.98 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.04 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.12 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.17 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.21 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.24 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.28 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.43 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.49 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.62 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 2.86 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 3.06 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 3.85 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 4.34 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 4.44 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 4.46 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 5.21 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 10.7 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus FC 13.9 None 10.1021/acs.jnatprod.2c00798
Mus musculus Mus musculus IC50 6.1 nM 10.1016/0960-894X(95)00127-F
Mus musculus Mus musculus IC50 67.4 nM 10.1016/S0960-894X(96)00487-8
Mus musculus Mus musculus Inhibition 7.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 16.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 25.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 30.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 45.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 55.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 60.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition 68.0 % 10.1021/acsmedchemlett.5b00448
Mus musculus Mus musculus Inhibition nan % 10.1021/acsmedchemlett.5b00448
Mus musculus Sphingosine-1-phosphate lyase 1 IC50 52400.0 nM 10.1016/j.ejmech.2016.08.008
Mus musculus Sphingosine kinase 2 Activity 87.0 % 10.1016/j.bmcl.2010.02.006
Mus musculus Sphingosine kinase 2 Drug metabolism 100.0 % 10.1021/ml400194r
Rattus norvegicus Liver microsome Stability 36.0 % 10.1016/j.bmc.2014.05.035
Rattus norvegicus Plasma Drug metabolism nan None 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus Activity 0.2694 inches 10.1021/ml500389m
Rattus norvegicus Rattus norvegicus Activity 21.0 % 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus Activity 33.1 % 10.1021/acs.jmedchem.1c01979
Rattus norvegicus Rattus norvegicus Activity 181.9 g 10.1021/ml500389m
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2006.04.084
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2012.04.129
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acs.jmedchem.1c01979
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acs.jmedchem.5b01512
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm4014373
Rattus norvegicus Rattus norvegicus AUC 200.0 ng.hr.mL-1 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus AUC 319.0 ng.hr.mL-1 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus CL/F 27166.67 mL.min-1.kg-1 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus Cmax 42.93 nM 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus Cmax 110.58 nM 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus DOSE 10.0 mg.kg-1 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus ED50 0.1 mg.kg-1 10.1021/acs.jmedchem.8b01695
Rattus norvegicus Rattus norvegicus ID50 0.33 mg.kg-1 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus Inhibition 24.1 % 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus MST 12.0 day 10.1016/j.bmcl.2006.04.084
Rattus norvegicus Rattus norvegicus MST 19.3 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 24.8 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 32.0 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 36.0 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 38.0 day 10.1021/jm3009508
Rattus norvegicus Rattus norvegicus MST 41.0 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 45.0 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 46.3 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 53.5 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 57.8 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 60.0 day 10.1016/0960-894X(95)00127-F
Rattus norvegicus Rattus norvegicus MST 68.5 day 10.1021/jm3009508
Rattus norvegicus Rattus norvegicus T1/2 4.1 hr 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus T1/2 18.9 hr 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus T1/2 32.0 hr 10.1016/j.bmc.2014.05.035
Rattus norvegicus Rattus norvegicus TIME 948.0 hr 10.1021/np2000528
Rattus norvegicus Rattus norvegicus TIME 1248.0 hr 10.1021/np2000528
Rattus norvegicus Rattus norvegicus Tmax 8.4 hr 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus Vdss/F 208.0 L.kg-1 10.1016/j.ejmech.2014.07.081
Rattus norvegicus Rattus norvegicus Weight ratio 1.0 None 10.1016/j.bmcl.2004.02.106
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 5.71 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 21.73 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score -0.1599 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.33 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.13 % 10.6019/CHEMBL4495565
None ADMET Activity 12.5 mg/dl 10.1021/acs.jmedchem.8b01695
None ADMET Activity nan None 10.1021/ml500128g
None ADMET CL nan None 10.1016/j.bmcl.2017.12.018
None ADMET Ratio AUC 0.42 None 10.1021/acs.jmedchem.0c01109
None ADMET Ratio AUC 0.42 None 10.1021/acs.jmedchem.8b01695
None ADMET Ratio AUC 3.7 None 10.1021/acs.jmedchem.0c01109
None ADMET Ratio AUC 3.7 None 10.1021/acs.jmedchem.8b01695
None ADMET Ratio AUC 5.6 None 10.1021/acs.jmedchem.0c01109
None ADMET Ratio AUC 5.6 None 10.1021/acs.jmedchem.8b01695
None ADMET Ratio AUC 5.9 None 10.1021/acs.jmedchem.0c01109
None ADMET Ratio AUC 5.9 None 10.1021/acs.jmedchem.8b01695
None ADMET t1/2 nan None 10.1016/j.bmcl.2017.12.018
None ADMET T1/2 144.0 hr 10.1021/acs.jmedchem.6b00373
None ADMET T1/2 168.0 hr 10.1016/j.bmcl.2018.10.042
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Molecular identity unknown Activity nan None 10.1021/ml500128g
None NON-PROTEIN TARGET EC10 0.54 uM 10.1016/j.bmc.2016.11.015
None NON-PROTEIN TARGET EC10 0.55 uM 10.1016/j.bmc.2016.11.015
None NON-PROTEIN TARGET EC10 0.61 uM 10.1016/j.bmc.2016.11.015
None NON-PROTEIN TARGET IC50 6.1 nM 10.1021/np2000528
None NON-PROTEIN TARGET IC50 3300.0 nM 10.1021/ml4002425
None NON-PROTEIN TARGET IC50 5000.0 nM 10.1021/np2000528
None NON-PROTEIN TARGET IC50 5500.0 nM 10.1021/ml4002425
None NON-PROTEIN TARGET IC50 6800.0 nM 10.1021/ml4002425
None NON-PROTEIN TARGET Inhibition 40.0 % 10.1016/j.bmc.2008.07.003
None NON-PROTEIN TARGET Inhibition 77.0 % 10.1016/j.bmc.2008.07.003
None NON-PROTEIN TARGET Inhibition 100.0 % 10.1016/j.bmc.2008.07.003
None NON-PROTEIN TARGET Inhibition nan % 10.1021/ml500128g
None No relevant target Solubility 1000.0 nM 10.1016/j.bmcl.2017.12.018
None Unchecked Activity 98.0 % 10.1021/ml500128g
None Unchecked Activity 175.0 % 10.1021/acs.jmedchem.1c00631
None Unchecked Activity nan None 10.1021/ml500128g
None Unchecked FC 4.0 None 10.1021/ml500128g
None Unchecked IC50 5500.0 nM 10.1016/j.ejmech.2021.113268
None Unchecked IC50 7300.0 nM 10.1016/j.ejmech.2021.113268
None Unchecked IC50 7500.0 nM 10.1016/j.ejmech.2021.113268
None Unchecked Inhibition nan % 10.1021/np2000528
None Unchecked Selectivity ratio 30.0 None 10.1021/ml400194r

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT009372 CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1>>CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1 enzymemap_45475
AKRT009373 CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1>>CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 enzymemap_56326