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name Structure Reference Source Properties Activities Metabolism

Sc-560

AlkaPlorer ID: AK067586

Synonym: None

IUPAC Name: 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole

Structure

SMILES: COC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(Cl)C=C2)C=C1

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InChI: InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

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InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Alstonia yunnanensis Alstonia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 352.74300000000005

TPSA？: 27.05

MolLogP？: 5.220100000000003

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Carbonic anhydrase IV IC50 100000.0 nM 10.1021/jm030912m
Chlorocebus sabaeus Vero C1008 CC50 3920.0 nM 10.6019/CHEMBL4495565
Equus caballus Ferritin light chain Potency 44668.4 nM None
Escherichia coli K-12 Endonuclease 4 Potency 25118.9 nM None
Homo sapiens Bloom syndrome protein Potency 28183.8 nM None
Homo sapiens Bromodomain-containing protein 4 Delta TM -1.21 C 10.6019/CHEMBL5308504
Homo sapiens Carbonic anhydrase I IC50 100000.0 nM 10.1021/jm030912m
Homo sapiens Carbonic anhydrase II IC50 100000.0 nM 10.1021/jm030912m
Homo sapiens Carbonic anhydrase IX IC50 100000.0 nM 10.1021/jm030912m
Homo sapiens Casein kinase I delta Delta TM 0.03 C 10.6019/CHEMBL5308504
Homo sapiens Cyclin-dependent kinase 2 Delta TM 1.23 C 10.6019/CHEMBL5308504
Homo sapiens Cyclooxygenase-1 Activity -0.2 % 10.1021/jm201687d
Homo sapiens Cyclooxygenase-1 Activity 0.1 % 10.1016/j.bmc.2013.10.006
Homo sapiens Cyclooxygenase-1 Activity 0.2 % 10.1021/jm201687d
Homo sapiens Cyclooxygenase-1 Activity 12.4 % 10.1016/j.bmc.2013.10.006
Homo sapiens Cyclooxygenase-1 IC50 7.0 nM 10.1021/jm960803q
Homo sapiens Cyclooxygenase-1 IC50 7.8 nM 10.1016/j.ejmech.2010.10.035
Homo sapiens Cyclooxygenase-1 IC50 8.0 nM 10.1021/acsmedchemlett.1c00065
Homo sapiens Cyclooxygenase-1 IC50 8.9 nM 10.1016/j.bmc.2013.01.058
Homo sapiens Cyclooxygenase-1 IC50 9.0 nM 10.1021/jm201528b
Homo sapiens Cyclooxygenase-1 IC50 10.0 nM 10.1021/np100057y
Homo sapiens Cyclooxygenase-1 IC50 53.0 nM 10.1021/acs.jmedchem.6b01484
Homo sapiens Cyclooxygenase-1 IC50 160.0 nM 10.1021/jm201528b
Homo sapiens Cyclooxygenase-1 Inhibition 57.8 % 10.1021/jm0580149
Homo sapiens Cyclooxygenase-1 Inhibition 61.3 % 10.1021/np900374s
Homo sapiens Cyclooxygenase-1 Inhibition 95.1 % 10.1016/j.bmcl.2006.02.021
Homo sapiens Cyclooxygenase-1 Inhibition nan % 10.1007/s00044-009-9168-x
Homo sapiens Cyclooxygenase-2 IC50 1030.0 nM 10.1021/acsmedchemlett.1c00004
Homo sapiens Cyclooxygenase-2 IC50 3300.0 nM 10.1016/j.ejmech.2019.07.016
Homo sapiens Cyclooxygenase-2 IC50 6300.0 nM 10.1021/jm201528b
Homo sapiens Cyclooxygenase-2 IC50 10000.0 nM 10.1021/acs.jmedchem.6b01484
Homo sapiens Cyclooxygenase-2 IC50 55600.0 nM 10.1021/acsmedchemlett.1c00065
Homo sapiens Cyclooxygenase-2 IC50 74900.0 nM 10.1021/jm960803q
Homo sapiens Cyclooxygenase-2 IC50 nan None 10.1016/j.bmc.2012.03.021
Homo sapiens Cyclooxygenase-2 Inhibition 28.5 % 10.1016/j.bmcl.2006.02.021
Homo sapiens Cyclooxygenase-2 Inhibition 92.0 % 10.1007/s00044-009-9168-x
Homo sapiens Cyclooxygenase-2 Inhibition nan % 10.1016/j.bmcl.2017.02.076
Homo sapiens Cytochrome P450 1A2 AC50 501.19 nM None
Homo sapiens Cytochrome P450 2C19 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 2C19 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 25118.86 nM None
Homo sapiens Cytochrome P450 2C9 Potency 25118.9 nM None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 39810.72 nM None
Homo sapiens Cytochrome P450 3A4 Potency 39810.7 nM None
Homo sapiens Fibroblast Growth Rate -1.0 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate -0.87 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.09 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.54 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.59 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.62 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.63 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.68 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast growth factor receptor 3 Delta TM 0.81 C 10.6019/CHEMBL5308504
Homo sapiens Glycogen synthase kinase-3 beta Delta TM -0.24 C 10.6019/CHEMBL5308504
Homo sapiens HEK-293T Growth Rate 0.2 None 10.6019/CHEMBL5303304
Homo sapiens HEK-293T Growth Rate 0.61 None 10.6019/CHEMBL5303304
Homo sapiens HEK-293T Growth Rate 0.8 None 10.6019/CHEMBL5303304
Homo sapiens HEK-293T Growth Rate 0.9 None 10.6019/CHEMBL5303304
Homo sapiens HERG Potency 31622.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -10.42 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -0.73 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 31622.8 nM None
Homo sapiens HUVEC Activity nan None 10.1016/j.bmcl.2006.02.021
Homo sapiens HUVEC Inhibition 50.0 % 10.1016/j.bmcl.2006.02.021
Homo sapiens HUVEC LD50 100.0 uM 10.1016/j.bmcl.2006.02.021
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 5011.9 nM None
Homo sapiens MAP kinase ERK2 Delta TM 0.69 C 10.6019/CHEMBL5308504
Homo sapiens MIA PaCa-2 IC50 102000.0 nM 10.1016/j.ejmech.2010.08.019
Homo sapiens M-phase phosphoprotein 8 Potency 56234.1 nM None
Homo sapiens Neuropeptide S receptor Potency 10000.0 nM None
Homo sapiens PC-3 FC 1.036 None 10.1038/nchembio790
Homo sapiens Peregrin Delta TM -3.19 C 10.6019/CHEMBL5308504
Homo sapiens Peripheral myelin protein 22 Potency 84921.4 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 28183.8 nM None
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM -0.08 C 10.6019/CHEMBL5308504
Homo sapiens Thrombopoietin Potency 5011.9 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 19952.6 nM None
Homo sapiens Transcription intermediary factor 1-alpha Delta TM -0.34 C 10.6019/CHEMBL5308504
Homo sapiens Tyrosine-protein kinase ABL Delta TM 0.2 C 10.6019/CHEMBL5308504
Homo sapiens U2OS Growth Rate 0.67 None 10.6019/CHEMBL5303304
Homo sapiens U2OS Growth Rate 0.83 None 10.6019/CHEMBL5303304
Homo sapiens U2OS Growth Rate 0.86 None 10.6019/CHEMBL5303304
Homo sapiens U2OS Growth Rate 0.95 None 10.6019/CHEMBL5303304
Homo sapiens U2OS Growth Rate 0.98 None 10.6019/CHEMBL5303304
Influenza A virus Nonstructural protein 1 Potency 15848.9 nM None
Mus musculus MC9 Activity nan None 10.1021/jm701467e
Mus musculus MC9 Activity nan None 10.1021/jm8009876
Mus musculus MC9 IC50 5.0 nM 10.1021/jm701467e
Mus musculus MC9 Inhibition 79.0 % 10.1021/jm8009876
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.017 mmHg 10.1021/jm030912m
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.23 mmHg 10.1021/jm030912m
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.25 mmHg 10.1021/jm030912m
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.3 mmHg 10.1021/jm030912m
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.34 mmHg 10.1021/jm030912m
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.41 mmHg 10.1021/jm030912m
Oryctolagus cuniculus Oryctolagus cuniculus Delta IOP 0.52 mmHg 10.1021/jm030912m
Ovis aries Cyclooxygenase-1 Activity 1.3 % 10.1021/acs.jnatprod.9b00538
Ovis aries Cyclooxygenase-1 IC50 6.0 nM 10.1021/acsmedchemlett.1c00004
Ovis aries Cyclooxygenase-1 IC50 7.0 nM 10.1016/j.ejmech.2015.02.049
Ovis aries Cyclooxygenase-1 IC50 8.5 nM 10.1016/j.bmc.2012.03.021
Ovis aries Cyclooxygenase-1 IC50 10.0 nM 10.1016/j.ejmech.2019.07.016
Ovis aries Cyclooxygenase-1 IC50 10.0 nM 10.1021/acsmedchemlett.1c00065
Ovis aries Cyclooxygenase-1 IC50 39.0 nM 10.1021/acs.jnatprod.9b00538
Ovis aries Cyclooxygenase-1 IC50 77.0 nM 10.1016/j.ejmech.2013.12.023
Ovis aries Cyclooxygenase-1 Inhibition 32.9 % 10.1016/j.bmcl.2009.11.068
Ovis aries Cyclooxygenase-1 Inhibition 34.9 % 10.1007/s00044-011-9746-6
Ovis aries Cyclooxygenase-1 Inhibition 36.71 % 10.1007/s00044-011-9834-7
Ovis aries Cyclooxygenase-1 Inhibition 90.0 % 10.1021/acs.jnatprod.1c00827
Ovis aries Cyclooxygenase-1 Inhibition 95.0 % 10.1016/j.ejmech.2013.12.023
Ovis aries Cyclooxygenase-1 Inhibition 97.31 % 10.1016/j.bmcl.2017.02.076
Ovis aries Cyclooxygenase-1 Inhibition 100.0 % 10.1016/j.bmc.2014.12.041
Ovis aries Cyclooxygenase-2 IC50 74900.0 nM 10.1016/j.ejmech.2015.02.049
Ovis aries Cyclooxygenase-2 Inhibition 2.0 % 10.1016/j.ejmech.2013.12.023
Plasmodium falciparum Plasmodium falciparum IC50 10000.0 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 12589.25 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum Potency 18526.0 nM None
Rattus norvegicus Cyclooxygenase Inhibition 79.0 % 10.1021/acs.jmedchem.7b00475
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 5623.4 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 17782.8 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 37685.8 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 10.4 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.63 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 33000.0 nM 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 relative 275.0 uM 10.6019/EOS300033
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 5.8 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 8.66 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 11.67 % 10.6019/CHEMBL4495565
None ADMET Selectivity index 0.12 None 10.6019/CHEMBL4495565
None NON-PROTEIN TARGET IC50 5600.0 nM 10.1016/j.ejmech.2010.08.019
None NON-PROTEIN TARGET Potency 10000.0 nM None
None NON-PROTEIN TARGET Potency 11220.2 nM None
None NON-PROTEIN TARGET Potency 12589.3 nM None
None Unchecked Activity nan None 10.1021/acs.jmedchem.7b00475
None Unchecked Inhibition 10.0 % 10.1021/acs.jmedchem.7b00475
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Potency 1412.5 nM None
None Unchecked Potency 6309.6 nM None
None Unchecked Ratio IC50 0.003 None 10.1016/j.ejmech.2019.07.016
None Unchecked Ratio IC50 179.5 None 10.1021/acsmedchemlett.1c00004
None Unchecked Ratio IC50 5560.0 None 10.1021/acsmedchemlett.1c00065

Metabolism Information