lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: PKPMUESBGSMBJB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.26, ALogP 2.09, HBA 6, HBD 1, PSA 105.92, QED 0.7
Compound (SMILES): COc1nc(Cl)c(Cl)c(Cl)n1.COc1nc(Cl)nc(Cl)c1Cl
InChIKey: KNUOTVCVWRPDIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.9
Compound (SMILES): CCOC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIKey: FKQVJCAPMLXWPV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.31, ALogP 1.52, HBA 6, HBD 1, PSA 80.76, QED 0.65
Compound (SMILES): COc1ccc(CCN2CC(=O)C(c3nc(C)cs3)=C2N)cc1OC
InChIKey: MXXVBSNCORNGPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.45, ALogP 2.22, HBA 7, HBD 1, PSA 77.68, QED 0.85
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cc(C)on1
InChIKey: SCOYNEPIUQLRNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(F)cc2)no1
InChIKey: DFHKTUWPEFCHGB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.32, ALogP 2.35, HBA 4, HBD 0, PSA 66.65, QED 0.87
Compound (SMILES): O=C(O)c1nn(-c2ccccc2)ccc1=O
InChIKey: GNPMPJJBVVFDGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 216.2, ALogP 0.93, HBA 4, HBD 1, PSA 72.19, QED 0.81
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIKey: PFNGDDGMMBUOKF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.45, ALogP 2.09, HBA 4, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1
InChIKey: NLKKWPGPZMARCK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.84, ALogP 3.62, HBA 4, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): CCOc1ccc(Cl)cc1CNCCNCC(C)O.Cl
InChIKey: TZHBSJCZVKMKMM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 286.8, ALogP 1.8, HBA 4, HBD 3, PSA 53.52, QED 0.61
Compound (SMILES): O=C(O)[C@H](/C=C\c1ccccc1)c1ccccc1
InChIKey: XDCWKTVDGLXVME-QYMJWVLRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.29, ALogP 3.57, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): COC(=O)c1ccc(-n2cncn2)c(F)c1
InChIKey: KXDQCVZGWJKRMH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 221.19, ALogP 1.19, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): C[C@@H]1CCCC(CC(=O)O)(CC(=O)O)C1
InChIKey: HJPDHTDUPWGUHP-MRVPVSSYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.26, ALogP 2.13, HBA 2, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): O=P(O)(CCP(=O)(O)c1ccccc1)c1ccccc1
InChIKey: FYLYSEXHKNLCOF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.23, ALogP 2.18, HBA 2, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): Cc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.Cl
InChIKey: AAKHBJRGDGUPSN-YDALLXLXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.38, ALogP 3.09, HBA 5, HBD 1, PSA 50.95, QED 0.87
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: HJFLMHXJHDEFND-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.38, ALogP 1.65, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): N=C(N)SCCON1C(=O)c2ccccc2C1=O
InChIKey: LXILGPUQMIYFQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.29, ALogP 0.84, HBA 5, HBD 2, PSA 96.48, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: BWMHZOCFCQOHJB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.48, ALogP 4.51, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: HGQGUMCIENCSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 3.27, HBA 6, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): Cc1csc(=S)n1-c1ccccc1
InChIKey: ZWBWOUBEWNZPKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 207.32, ALogP 3.58, HBA 3, HBD 0, PSA 4.93, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(OC)c1
InChIKey: TWAAWUKFJAWLNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.34, ALogP 2.54, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): Cc1nc2ccccc2nc1-c1ccc(/N=[N+](\[O-])c2ccc(-c3nc4ccccc4nc3C)cc2)cc1
InChIKey: DFQPITYGXWWMAR-KXYMVQBMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.55, ALogP 7.45, HBA 6, HBD 0, PSA 89.99, QED 0.15
Compound (SMILES): O=C(c1cc(-c2ccccc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NAUHSSBKXDJTOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.81, ALogP 3.19, HBA 5, HBD 0, PSA 79.79, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)NCc1cccnc1
InChIKey: XIXWLMBUSDWEFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.31, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(O)nc2cc3oc4ccccc4c3cc12
InChIKey: PXTUEOYAGPJNRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.27, ALogP 4.15, HBA 3, HBD 1, PSA 46.26, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2F)cc1
InChIKey: OMAYCUIWRGLALI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.33, ALogP 3.04, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1
InChIKey: BDBQDRWVUVQCIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.41, ALogP 4.08, HBA 5, HBD 2, PSA 68.18, QED 0.82
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1N
InChIKey: RROSHIIMNNWHFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 226.3, ALogP 3.29, HBA 3, HBD 1, PSA 49.81, QED 0.8
Compound (SMILES): CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1
InChIKey: YZZRDYOGZSMUSS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.56, ALogP 1.46, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIKey: CDGYTFLYAFTUJX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.86, ALogP 2.87, HBA 4, HBD 2, PSA 88.41, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: ATSBELYWKBUZAC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.55, ALogP 1.78, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: WHDBSPNUMGQOCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.45, ALogP 1.5, HBA 6, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2ccccc12
InChIKey: XUIKSWAWRAMUOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.29, ALogP 2.73, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1
InChIKey: LVRGXZZAWTVKTA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 1.61, HBA 7, HBD 2, PSA 95.06, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIKey: RSOYDOJRPXGYNE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.5, ALogP 4.4, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)c(Br)c1C
InChIKey: KPQBZJCFTJHRJU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.09, ALogP 3.28, HBA 2, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2
InChIKey: GLTLJCTYZPHAOU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.46, ALogP 2.33, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1ccc(/C=C(\C#N)C(N)=O)cc1OC
InChIKey: UHGNGGISEFEZHE-WEVVVXLNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 232.24, ALogP 1.1, HBA 4, HBD 1, PSA 85.34, QED 0.62
Compound (SMILES): COc1ccc(/C=N\NC(=O)O)cc1
InChIKey: PBUFFVDXVPSIOA-POHAHGRESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 194.19, ALogP 1.3, HBA 3, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIKey: OWRMEWIHLAKIBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.56, ALogP 4.21, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: NGEVBVBZRCYKHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.84, ALogP 2.72, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): Nc1nc(N)nc(CC(=O)O)n1
InChIKey: OGRURUKWBQLASB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 169.14, ALogP -1.34, HBA 6, HBD 3, PSA 128.01, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: BQPWKZINBIRUHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.93, ALogP 2.65, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): COc1cc(CNCc2cccs2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: WXGHMTPNHFESMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.5, ALogP 3.34, HBA 5, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)N3CCC4(CC3)OCCO4)CC2=O)cc1
InChIKey: SRUMRBUDSCVLJH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.46, ALogP 1.75, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: VHMKFHSUKHJWHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.93, ALogP 2.65, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCSc1nc(C)cc(C)c1C(N)=O
InChIKey: FBZDTHNFCBNMRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.33, ALogP 2.3, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)C(=O)O)[C@]4(C)CC[C@H]32)C1
InChIKey: WRMRAQBPFAXGNJ-SVUFVKJSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 388.55, ALogP 5.22, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccccc1)CC(O)C(F)(F)F
InChIKey: DSENVSORJPEBJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.33, ALogP 3.64, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): O=C(O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: RBLAOGBEJPHFHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 240.3, ALogP 3.17, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)c(Cl)c1
InChIKey: FNZTWTLUGJRICZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.24, ALogP 5.42, HBA 5, HBD 0, PSA 61.31, QED 0.55
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIKey: BMBAPKXUYPFBTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.33, ALogP 2.68, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)[nH]nc2n1
InChIKey: FGIWFQSFCNQKNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 212.26, ALogP 2.37, HBA 3, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CCOC(C(=O)OCCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: ZEHHJPRMSKWOGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 369.51, ALogP 4.24, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCCc1ccccc1
InChIKey: JIOQFGLCEPFQHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 0.85, HBA 7, HBD 3, PSA 104.94, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(C(C)O)nc2c1
InChIKey: PMZZBUJEPJUANN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.22, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21
InChIKey: KNMWVEZKOYZTHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.78, ALogP 4.61, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: QOUMQMGQVWJEMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.52, ALogP 2.82, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): N#CCCn1ncc2ccccc21
InChIKey: LYGBKKOGWPGQGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 171.2, ALogP 1.95, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): COc1cc(/N=C(\N)N=C(N)N)c2ncccc2c1
InChIKey: JUAPYVSMLYFRBI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.29, ALogP 0.46, HBA 3, HBD 3, PSA 124.9, QED 0.53
Compound (SMILES): CSc1cc(C)nc(NC(C)=O)n1
InChIKey: JFTKQSSKMYTHPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 197.26, ALogP 1.47, HBA 4, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: CMKKECXJYCYRDB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.04, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1
InChIKey: KJWKLZJQULLXEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.49, ALogP 2.5, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: WZXNGVFPUDOXJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 2.53, HBA 4, HBD 2, PSA 109.57, QED 0.73
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: NSNVOOIMZUMTPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1ccc(F)cc1
InChIKey: CREPCBUYNLRQER-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 269.28, ALogP 2.31, HBA 2, HBD 2, PSA 56.19, QED 0.88
Compound (SMILES): CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VPBGAJIPGACAOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.38, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1c(C)cccc1C
InChIKey: KPBNXPWICJDQCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.41, ALogP 1.92, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OCC
InChIKey: QDURLYVSVSUTHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.51, ALogP 2.93, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(OCC)cc1NC(=O)CC(C)C
InChIKey: RIMIDBJSBWSLIR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 429.47, ALogP 4.63, HBA 6, HBD 2, PSA 119.8, QED 0.42
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(F)cc3)C(C)C)ccc21
InChIKey: OHXSMIJCDXZEBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.56, ALogP 2.74, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: TZERFUCXCBLOGZ-RAJOGRCSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.4, ALogP 2.21, HBA 6, HBD 1, PSA 117.55, QED 0.85
Compound (SMILES): CCC1CC(CSc2nc[nH]n2)OC1=O
InChIKey: SKDHAHYZAVYUTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.29, ALogP 1.24, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccnc1Cl)c1ccc2c(c1)OCCO2
InChIKey: NBOHXTFMRXJETB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.76, ALogP 2.31, HBA 5, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): N=C(N)C(/N=N\c1ccccc1)C(=N)N
InChIKey: DUTJFFGOOSJANZ-PFONDFGASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.24, ALogP 1.01, HBA 4, HBD 4, PSA 124.46, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1
InChIKey: XPJJIRYVQMQRBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.42, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIKey: MIFZFLNQODMVGE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.47, ALogP 2.36, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIKey: AHIWJYKDBBBJDM-XRCCKWKSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.38, ALogP 0.82, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(Br)cc1
InChIKey: MSIWJEWWOVPDSE-UITAMQMPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.07, ALogP 2.16, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC1=C(C(=O)NCCN2CCN(C)CC2)C2(CCC(C)CC2)OC1=O
InChIKey: RXAFQCMRQRTJLH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 1.17, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)NCCN2CCCC2)cc1.Cl
InChIKey: TVXRJBREYQGBQA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.35, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCCn1nnnc1SCC(=O)N1CCCC1
InChIKey: YHQCTGLNSJBZFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.37, ALogP 1.19, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): OCCN[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21
InChIKey: DUJIUZARXIXFNP-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.63, ALogP 4.3, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): NC(S)=Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIKey: RFAJSNFWGQAIEA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.26, ALogP 2.94, HBA 3, HBD 3, PSA 80.61, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cc2ccccc2c2ccccc12
InChIKey: CDLKQRRSJQMKAT-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.38, ALogP 4.04, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1
InChIKey: GDAVECVUNPFRFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIKey: IREPGQRTQFRMQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.11, ALogP 0.07, HBA 5, HBD 4, PSA 162.34, QED 0.57
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC1CCCO1
InChIKey: PMTQKJMTDOPGHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.53, ALogP 2.76, HBA 6, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NN2CCOCC2)cc1
InChIKey: UTKMRLNOXXAVMD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 220.27, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccco1
InChIKey: IXGQAIRMONSNRD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.2, ALogP 5.07, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc2ccccc2cc1C[N+]12CN3CN(CN(C3)C1)C2
InChIKey: WUDDCJVFMGUJAJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.4, ALogP 1.55, HBA 4, HBD 0, PSA 22.61, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1C
InChIKey: LLAXYEMFDRGWOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.49, ALogP 3.88, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1
InChIKey: KOYOFHUJVPVIPH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.37, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1
InChIKey: ZZUUFZGULQUYPH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 440.93, ALogP 2.56, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MJDKNVAELYOPCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.55, ALogP 1.58, HBA 7, HBD 1, PSA 114.48, QED 0.63
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cccc(OC)c2)c(=O)c2ccccc12
InChIKey: QTAKCNDVXGYRBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.35, ALogP 2.18, HBA 6, HBD 1, PSA 86.63, QED 0.73
Compound (SMILES): CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21
InChIKey: NPWTVYBPSXCRPM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: BIOLOGICAL ASSAY: Affinity for histamine H1-receptor was determined by binding studies to H1 receptors. The sample used is a suspension of membranes of CHO cells transfected with the human H1 receptor (5 mg/ml, PerkinElmer), stored at −80° C. until use. After thawing, the membranes were homogenized in assay buffer (50 mM Na/K phosphate) prepared in purified water and kept at room temperature (pH 7.4). The assay was performed in 96-well microplates. In each well, 25 μl of buffer and 25 μl of vehicle (total binding) or 10 μM pyrilamine (nonspecific binding) or the products to be tested was added. Subsequently, 200 μl of the membrane suspension was added to all wells and the microtiter plate was preincubated at 25° C. for 15 min. After this time, 25 μl of 3H-pyrilamine (1.5 nM) was added and the reaction was allowed to incubate for 60 min at 25° C. Then, free radioligand was quickly separated from bound radioligand by vacuum filtration (Multiscreen microplate Screener), performing 10 washes with assay buffer (4° C.). Subsequently 45 μl of scintillation fluid was added to each well and after sealing of the microplate, the radioactivity was quantified in a liquid scintillation counter (TopCount). The graphs of the inhibition curves and calculation the IC50 value were generated with the GraphPad Prism program.
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.64, ALogP 5.79, HBA 4, HBD 0, PSA 30.29, QED 0.42