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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323201

Synonym: None

IUPAC Name: ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate

Structure

SMILES: CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1

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InChI: InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

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InChIKey: KCHIOGFOPPOUJC-UHFFFAOYSA-N

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Reference

PubChem CID: 71345

CAS: 124436-59-5

NPASS: NPC480800

Source

Species Genus Family Order Class Phylum Kingdom Domain
Bupleurum fruticosum Bupleurum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 369.4650000000001

TPSA？: 64.55000000000001

MolLogP？: 3.6472200000000026

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero 76 CC50 17000.0 nM 10.1016/j.bmcl.2020.127599
Chlorocebus sabaeus Vero 76 CC50 27000.0 nM 10.1016/j.bmcl.2020.127599
Enterovirus Enterovirus EC50 31.0 nM 10.1021/jm030166l
Enterovirus A71 Enterovirus A71 Activity 100.0 % 10.1021/acs.jmedchem.9b01737
Enterovirus A71 Enterovirus A71 EC50 300.0 nM 10.1016/j.ejmech.2022.114414
Enterovirus A71 Enterovirus A71 EC50 300.0 nM 10.1021/acs.jmedchem.1c00315
Enterovirus A71 Enterovirus A71 EC50 300.0 nM 10.1021/acs.jmedchem.9b01737
Enterovirus A71 Enterovirus A71 EC50 570.0 nM 10.1016/j.bmcl.2020.127599
Enterovirus A71 Enterovirus A71 EC50 860.0 nM 10.1016/j.bmcl.2020.127599
Enterovirus A71 Enterovirus A71 EC90 0.6 uM 10.1021/acs.jmedchem.9b01737
enterovirus D68 enterovirus D68 EC50 1610.0 nM 10.1021/acs.jmedchem.2c01311
Homo sapiens HeLa CD50 3.1 ug ml-1 10.1016/j.bmc.2014.05.066
Homo sapiens HeLa EC50 20.0 nM 10.1021/jm9903242
Homo sapiens HeLa MIC 30.0 nM 10.1021/jm9903242
Homo sapiens Histone deacetylase 6 Inhibition 1.66 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 19.17 % 10.6019/CHEMBL4808148
Homo sapiens KB CC50 1.0 ug.mL-1 10.1021/jm0202876
Homo sapiens KB CC50 10.0 ug.mL-1 10.1016/j.bmc.2008.11.061
Homo sapiens KB CC50 50.0 ug.mL-1 10.1021/jm0202876
Homo sapiens MRC5 CC50 50.0 ug.mL-1 10.1021/jm0202876
Homo sapiens RD CC50 100000.0 nM 10.1016/j.ejmech.2022.114414
Homo sapiens RD CC50 100000.0 nM 10.1021/acs.jmedchem.1c00315
Homo sapiens RD CC50 100000.0 nM 10.1021/acs.jmedchem.9b01737
Human rhinovirus 1A Human rhinovirus 1A EC50 0.16 ug.mL-1 10.1021/jm0202876
Human rhinovirus sp. Human rhinovirus A protease CC50 10000.0 nM 10.1021/jm010469k
Human rhinovirus sp. Human rhinovirus A protease EC50 440.0 nM 10.1021/jm010469k
Human rhinovirus sp. Human rhinovirus A protease K obs / 1 nan None 10.1021/jm030166l
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00083 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0018 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00205 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00214 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0023 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0026 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00277 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00365 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00374 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.004 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00437 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00454 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00472 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00521 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0056 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0057 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00792 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.00956 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0111 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.01524 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0206 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.03477 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. EC50 5.0 ug.mL-1 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. Inhibition 80.0 % 10.1016/j.bmcl.2005.02.054
Human rhinovirus sp. Human rhinovirus sp. Inhibition 80.0 % 10.1021/jm0202876
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 2.4 None 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 2.8 None 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 8.1 None 10.1021/ml2002955
Human rhinovirus sp. VP1 capsid protein Inhibition nan % 10.1021/acs.jnatprod.7b00648
Poliovirus 1 Poliovirus 1 EC50 4.5 nM 10.1021/acs.jmedchem.8b01482
Poliovirus 2 Poliovirus 2 EC50 5.0 nM 10.1021/acs.jmedchem.8b01482
Poliovirus 3 Poliovirus 3 EC50 8.0 nM 10.1021/acs.jmedchem.8b01482
rhinovirus A15 rhinovirus A15 EC50 0.00792 ug.mL-1 10.1021/jm0202876
rhinovirus A16 rhinovirus A16 EC50 0.01524 ug.mL-1 10.1021/jm0202876
rhinovirus A16 rhinovirus A16 IC50 63.1 nM 10.1016/j.bmcl.2011.08.083
rhinovirus A2 rhinovirus A2 EC50 0.001 ug.mL-1 10.1021/jm0202876
rhinovirus A2 rhinovirus A2 EC50 0.00277 ug.mL-1 10.1021/jm0202876
rhinovirus A2 rhinovirus A2 EC50 0.003 ug.mL-1 10.1021/ml2002955
rhinovirus A2 rhinovirus A2 EC50 0.0032 ug.mL-1 10.1016/j.bmc.2008.11.061
rhinovirus A2 rhinovirus A2 EC50 0.05 ug.mL-1 10.1021/jm0202876
rhinovirus A2 rhinovirus A2 IC50 100.0 nM 10.1016/j.bmcl.2011.08.083
rhinovirus A29 rhinovirus A29 EC50 0.00374 ug.mL-1 10.1021/jm0202876
rhinovirus A39 rhinovirus A39 EC50 0.0018 ug.mL-1 10.1021/jm0202876
rhinovirus A39 rhinovirus A39 ID50 0.006 ug ml-1 10.1016/j.bmc.2014.05.066
rhinovirus A45 rhinovirus A45 EC50 5.0 ug.mL-1 10.1021/jm0202876
rhinovirus A51 rhinovirus A51 EC50 0.00521 ug.mL-1 10.1021/jm0202876
rhinovirus A59 rhinovirus A59 EC50 0.00437 ug.mL-1 10.1021/jm0202876
rhinovirus A63 rhinovirus A63 EC50 0.00083 ug.mL-1 10.1021/jm0202876
rhinovirus A85 rhinovirus A85 EC50 0.00472 ug.mL-1 10.1021/jm0202876
rhinovirus A89 rhinovirus A89 EC50 0.0057 ug.mL-1 10.1021/jm0202876
rhinovirus A9 rhinovirus A9 EC50 0.00205 ug.mL-1 10.1021/jm0202876
rhinovirus B14 rhinovirus B14 Activity nan None 10.1016/j.bmc.2014.05.066
rhinovirus B14 rhinovirus B14 EC50 0.0016 ug.mL-1 10.1021/jm0202876
rhinovirus B14 rhinovirus B14 EC50 0.0032 ug.mL-1 10.1016/j.bmcl.2010.12.001
rhinovirus B14 rhinovirus B14 EC50 0.00365 ug.mL-1 10.1021/jm0202876
rhinovirus B14 rhinovirus B14 EC50 0.01 ug.mL-1 10.1016/j.bmc.2008.11.061
rhinovirus B14 rhinovirus B14 EC50 0.081 ug.mL-1 10.1016/j.bmc.2008.11.061
rhinovirus B14 rhinovirus B14 IC50 100.0 nM 10.1016/j.bmcl.2011.08.083
rhinovirus B14 rhinovirus B14 ID50 0.012 ug ml-1 10.1016/j.bmc.2014.05.066
rhinovirus B70 rhinovirus B70 EC50 0.00214 ug.mL-1 10.1021/jm0202876
rhinovirus B72 rhinovirus B72 EC50 0.03477 ug.mL-1 10.1021/jm0202876
rhinovirus B86 rhinovirus B86 EC50 0.00956 ug.mL-1 10.1021/jm0202876
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -2.21 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 17.85 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.06 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.04 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 11.4 % 10.21203/rs.3.rs-23951/v1
None ADMET CL 150.0 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET CL 150.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET Ratio CC50/EC50 333.0 None 10.1016/j.ejmech.2022.114414
None ADMET Ratio CC50/EC50 333.0 None 10.1021/acs.jmedchem.1c00315
None No relevant target LogD7.4 4.42 None 10.6019/CHEMBL3301361
None No relevant target Solubility 1400.0 nM 10.6019/CHEMBL3301361
None Unchecked PI 258.0 None 10.1016/j.bmc.2014.05.066
None Unchecked PI 516.0 None 10.1016/j.bmc.2014.05.066
None Unchecked Ratio CC50/EC50 30.0 None 10.1016/j.bmcl.2020.127599
None Unchecked Ratio CC50/EC50 31.0 None 10.1016/j.bmcl.2020.127599
None Unchecked Ratio CC50/EC50 123.0 None 10.1016/j.bmc.2008.11.061
None Unchecked Ratio CC50/EC50 333.0 None 10.1021/acs.jmedchem.9b01737
None Unchecked Ratio CC50/EC50 1000.0 None 10.1016/j.bmc.2008.11.061
None Unchecked Ratio CC50/EC50 3125.0 None 10.1016/j.bmc.2008.11.061

Metabolism Information