lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: TZORLBPKCJPTAR-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 414.43, ALogP 4.5, HBA 5, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC
InChIKey: CYKSIGMPZBAPCK-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 2.49, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCCc2ccccc21
InChIKey: SDWDYMICLZEQEO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.33, ALogP 2.85, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)F)cc1OC
InChIKey: JKOXZCJQDBFWJU-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.19, ALogP 2.2, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)CC(NC(=O)c1ccco1)c1ccc(OC)cc1
InChIKey: DURHPBLCMSOGFV-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 317.34, ALogP 2.71, HBA 5, HBD 1, PSA 77.77, QED 0.79
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)NCc2cccnc2)cc1
InChIKey: YSZKDTKXVMUXPE-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.4, ALogP 2.2, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cc1cccnc1NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O
InChIKey: XWWMQNAARGEOAT-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 334.3, ALogP 2.64, HBA 4, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): CC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc21
InChIKey: LXDUJBPGPHPPDF-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 314.42, ALogP 2.75, HBA 7, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): O=C(O)CSCc1cccc2ccccc12
InChIKey: ILWCKTCKRREVNT-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 232.3, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1
InChIKey: WVRQOQJSZFECDT-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.38, ALogP 1.18, HBA 6, HBD 1, PSA 88.07, QED 0.83
Compound (SMILES): C#CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: IDFWJCUNWVMQIL-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.39, ALogP 3.17, HBA 7, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): O=C(O)C(Cl)(c1ccccc1)c1ccccc1
InChIKey: UJRMHFPTLFNSTA-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 246.69, ALogP 3.25, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1F
InChIKey: ALBQHXSGDYGELI-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.42, ALogP 2.91, HBA 3, HBD 2, PSA 81.26, QED 0.76
Compound (SMILES): N[C@H](Cc1ccccc1)c1nnn[nH]1
InChIKey: NXQBRADSLPEODL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 189.22, ALogP 0.44, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(C(=O)OCC)CC2)C1
InChIKey: NJSQBORPWAXBHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 0.74, HBA 5, HBD 0, PSA 87.23, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)ncn1
InChIKey: SOENYXXRXPFVAC-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 268.36, ALogP 2.2, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): COCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIKey: XGCDAMGAOJICOM-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 346.37, ALogP 1.31, HBA 7, HBD 1, PSA 101.49, QED 0.79
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccnc1
InChIKey: ZSBLVYQWWDSOFT-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.24, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: CANZBRDGRHNSGZ-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 251.28, ALogP 2.02, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): COc1ccccc1CNCc1cccs1.Cl
InChIKey: ZTDFEMSHNAEUIP-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 233.34, ALogP 3.05, HBA 3, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIKey: ZSARXPNXOGDPEU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 350.36, ALogP 1.77, HBA 8, HBD 1, PSA 116.36, QED 0.5
Compound (SMILES): CCCCOc1ccccc1N
InChIKey: IRTONKUCLPTRNS-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 165.24, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.55
Compound (SMILES): CC(C)(SCc1ccccc1)[C@H](N)C(=O)O
InChIKey: YPZAXRYHYTVHPA-SNVBAGLBSA-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 239.34, ALogP 2.11, HBA 3, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): CC(C)NC(=Nc1ccc(Cl)cc1)c1cccnc1
InChIKey: NPBJOTYNAIDZFU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.77, ALogP 3.81, HBA 2, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cc2c(c(O)c1OC)C(=O)C(OC)CCC2
InChIKey: JVPROWICRHWDAR-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.29, ALogP 1.94, HBA 5, HBD 1, PSA 64.99, QED 0.85
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1
InChIKey: OPNVILBAHUBDGZ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.58, ALogP 2.25, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O
InChIKey: XMBIVFRLLWPDKD-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 352.35, ALogP 1.6, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC3)CCCC2)cc1
InChIKey: OTBHCEUVWWPTQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.37, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIKey: IZHHSABFMCALTH-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 298.36, ALogP 2.64, HBA 4, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CCc1c2c(nc3ccccc13)OC(C)C2
InChIKey: BDDSNGFMDCHWQQ-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 213.28, ALogP 3.12, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CCCCN(c1ccccc1)c1ncnc2c1cnn2C
InChIKey: YPXCQEIIUYVWPW-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 281.36, ALogP 3.3, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): O=P(Nc1c(Cl)cccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIKey: LHSNENPABAADRR-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 423.31, ALogP 5.67, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CC12CN3CC(C)(CN(C1)C31CCSCC1)C2=O
InChIKey: HXFFNCRBAGIGIB-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 266.41, ALogP 1.44, HBA 4, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIKey: YAIXJKZQJNOCPD-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 374.87, ALogP 2.54, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1CC
InChIKey: ROZRNHKQOQPQJU-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 351.45, ALogP 1.36, HBA 6, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: HMYZTJXLAQXETO-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 461.61, ALogP 4.08, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIKey: MHCBUSUDRQEHLD-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 412.51, ALogP 1.16, HBA 6, HBD 1, PSA 100.95, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)[C@@]13CCN4C=C5CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43
InChIKey: BUQWXEFUPCTDBF-UUZPHEMISA-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 394.47, ALogP 2.46, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): CSc1nc2c(c(C(F)(F)F)n1)CC(C)CC2
InChIKey: MRHUHMRECLXLJS-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.3, ALogP 3.34, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCCOC)CC1
InChIKey: WMRBAURUMGVKJH-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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 292.4, ALogP 0.2, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(Nc1ccc([As](=O)(O)O)cc1)Nc1cccc(Cl)c1Cl
InChIKey: WTYVAGJCPVHCHA-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 405.07
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XGUIIADGINTIHJ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.46, ALogP 0.61, HBA 7, HBD 1, PSA 110.24, QED 0.83
Compound (SMILES): CCC(CC)c1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: DIBJQMUSLHJPEK-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 387.46, ALogP 3.87, HBA 7, HBD 1, PSA 94.32, QED 0.62
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1Cl
InChIKey: SZTUFORWTYQBOD-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 492.99, ALogP 3.77, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1ccccc1C(=N)c1ccccc1
InChIKey: FEAMUAJBSQUFRM-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 274.35, ALogP 2.01, HBA 3, HBD 2, PSA 70.02, QED 0.84
Compound (SMILES): CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: NXHWADRIPQIJFG-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.6, ALogP 5.08, HBA 7, HBD 1, PSA 94.2, QED 0.14
Compound (SMILES): COCCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: SLQVVKYIMOJGIK-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 324.81, ALogP 1.98, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCCCC2C)n1CC1CCCO1
InChIKey: PVMTWPRKGONUHR-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 366.53, ALogP 2.9, HBA 6, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccccc2)c1
InChIKey: QBZZWRQJLDAYOY-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.55, ALogP 3.46, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: FXXHEQMVWSTAOF-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.37, ALogP 2.43, HBA 5, HBD 2, PSA 76.38, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: BERSTTUHHVIHQK-UWVGGRQHSA-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 287.32, ALogP 2.39, HBA 3, HBD 3, PSA 95.08, QED 0.81
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1OCC
InChIKey: VQUIHSUKZMSQOQ-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 412.55, ALogP 2.2, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): O=C(Oc1ccc(S(=O)(=O)F)cc1F)c1ccccc1Cl
InChIKey: DPOWUNNQCFYECG-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.71, ALogP 3.36, HBA 4, HBD 0, PSA 60.44, QED 0.49
Compound (SMILES): O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: ACNZBMHWJOTYOX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.22, ALogP 3.41, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cn1c(CN2CCOCC2)nnc1SCc1ccccc1
InChIKey: BXERDBSVUNGROH-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 304.42, ALogP 1.94, HBA 6, HBD 0, PSA 43.18, QED 0.79
Compound (SMILES): Cc1nn(CC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: HJHZBRQYGANODP-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 288.31, ALogP 1.72, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): N=C1CCC[C@@H]1C(=S)SCCC(N)=O
InChIKey: WMCNHHLCIWNSMC-LURJTMIESA-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 230.36, ALogP 1.74, HBA 4, HBD 2, PSA 66.94, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1
InChIKey: BDJKSEUCSOEQEJ-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 451.52, ALogP 4.2, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): N[C@@H](Cc1cccnn1)C(=O)O
InChIKey: BGMINVIHGGTWEC-LURJTMIESA-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 167.17, ALogP -0.57, HBA 4, HBD 2, PSA 89.1, QED 0.63
Compound (SMILES): N[C@@H](CSC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: KZPJGVYMBWYDMV-AWEZNQCLSA-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 285.37, ALogP 2.9, HBA 3, HBD 2, PSA 63.32, QED 0.91
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(-n2cnnn2)cc1OC
InChIKey: CWKHWSAMAAAUEN-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 383.36, ALogP 1.7, HBA 9, HBD 1, PSA 109.62, QED 0.71
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2
InChIKey: CIDRWFZPYSLUCU-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.45, ALogP 2.79, HBA 5, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): Cc1cccc(N=C(S)NC2CC3CCC(C2)N3Cc2ccco2)c1C
InChIKey: GIVKAJNHLCKCON-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.53, ALogP 4.6, HBA 3, HBD 2, PSA 40.77, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCCC21NC(=O)N(CC(N)=O)C1=O
InChIKey: IVJWJDDAMODEJK-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.32, ALogP 0.26, HBA 4, HBD 2, PSA 101.73, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(COCC(F)(F)F)o1
InChIKey: HLZVOVNCWRHWSC-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 305.3, ALogP 3.42, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CCCC1
InChIKey: XCPZQPKXBWLDQZ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.99, ALogP 4.95, HBA 2, HBD 2, PSA 27.3, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnccn1
InChIKey: XJTBRRODSMDDRP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.69, ALogP 2.06, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIKey: OCAWQFIVEVCIOW-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.44, ALogP 2.84, HBA 6, HBD 2, PSA 119, QED 0.48
Compound (SMILES): COc1ccc2nccc(SCC(=O)O)c2c1
InChIKey: ONLXPKBWQNEVFR-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 249.29, ALogP 2.42, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): OC[C@@H]1O[C@H](n2cnc3c(/C=C(\O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MHMCIRXDRBTNOZ-UQBWDTLUSA-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 370.37, ALogP 0.49, HBA 9, HBD 4, PSA 133.75, QED 0.49
Compound (SMILES): COC(=O)c1cc(O)nc(O)n1
InChIKey: UUTDWTOZAWFKFW-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 170.12, ALogP -0.33, HBA 6, HBD 2, PSA 92.54, QED 0.56
Compound (SMILES): N#CC1(Nc2ccc(-c3ccc(NC4(C#N)CCCC4)cc3)cc2)CCCC1
InChIKey: DBCCRWIMQOCVFV-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 5.85, HBA 4, HBD 2, PSA 71.64, QED 0.69
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1N
InChIKey: GJLQAIVYPWJRLG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 306.4, ALogP 1.01, HBA 7, HBD 1, PSA 89.93, QED 0.63
Compound (SMILES): COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2C)c1F
InChIKey: YVTGRYLRQNYGED-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 311.26, ALogP 3.86, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CCSc1nnc(-c2ccccc2NC(C)=O)c(O)n1
InChIKey: FKEKOBSQBLJZHD-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 290.35, ALogP 2.31, HBA 6, HBD 2, PSA 88, QED 0.84
Compound (SMILES): Cc1cc2c(O)nc(N)nc2nc1C
InChIKey: VLGXRMWBVZVJDP-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 190.21, ALogP 0.93, HBA 5, HBD 2, PSA 84.92, QED 0.65
Compound (SMILES): CCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIKey: OYRWQKIZEOKKRB-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 360.86, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccccc12
InChIKey: OPWIBGZWZQFLJU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.35, ALogP 1.46, HBA 6, HBD 1, PSA 105.65, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3cccc(C)c3)n2C)cc1
InChIKey: TUXSRQLSUJSPDE-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.51, ALogP 2.42, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): COc1ncc2ncc(=O)n(C)c2n1
InChIKey: PEYHXWNAJNLPEP-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 192.18, ALogP -0.27, HBA 6, HBD 0, PSA 69.9, QED 0.62
Compound (SMILES): CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O
InChIKey: CHXMERIMJGXOAR-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 387.23, ALogP 3.15, HBA 4, HBD 0, PSA 58.97, QED 0.74
Compound (SMILES): CSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(O)n1
InChIKey: VCLFYSITBJHJJU-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 318.4, ALogP 2.92, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(Oc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: KMUUESLAKHDOIA-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 351.72, ALogP 5, HBA 4, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): Clc1ccc(-n2nnnc2CN2CCOCC2)cc1
InChIKey: AAKSTVXHRNNNGZ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.73, ALogP 1.15, HBA 6, HBD 0, PSA 56.07, QED 0.84
Compound (SMILES): CC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1
InChIKey: LHWRJMCFAVKUSE-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.27, ALogP 1.06, HBA 6, HBD 1, PSA 102.95, QED 0.65
Compound (SMILES): CCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: GPRQXQPNMIKRDD-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 261.31, ALogP 0.87, HBA 7, HBD 1, PSA 78.21, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cnc3ccccc3c2)cc1
InChIKey: QOKXTFFZAZKIAD-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.38, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): CCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O
InChIKey: JBADWBYBEBGHSQ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.31, ALogP 1.21, HBA 6, HBD 0, PSA 66.12, QED 0.79
Compound (SMILES): CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIKey: ASYJCMQQNDMWCL-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.5, ALogP 2.02, HBA 5, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): c1ccc(CCNc2ccccn2)nc1
InChIKey: SNTUYLQKOKQEEZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 199.26, ALogP 2.13, HBA 3, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): O=C1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1
InChIKey: OSFFFMWAXURKPD-CQSZACIVSA-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 253.3, ALogP 3.15, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1
InChIKey: ZCUPOLWRUCJKLR-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 441.55, ALogP 3.78, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): N=c1[nH]c2c(ncn2[C@H]2CC[C@@H](CO)O2)c(=O)n1C(=O)c1ccccc1
InChIKey: YOXFWAONAZHRBJ-NWDGAFQWSA-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 355.35, ALogP 0.36, HBA 8, HBD 3, PSA 125.99, QED 0.63
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1c(C)cccc1C
InChIKey: HGBIHQXJLCLKRM-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 305.31, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccc2)c(CC(=O)O)s1
InChIKey: DKCCMQRKDKYYCA-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 234.28, ALogP 2.02, HBA 4, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): N#CC(c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: KIRMFNODVGGADB-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.77, ALogP 3.25, HBA 5, HBD 0, PSA 62.04, QED 0.82
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: ZNOWZFSVEUEVJV-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.84, ALogP 2.68, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)O
InChIKey: HILCNGIFBTVKQH-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 298.12, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): C(=NCCN1CCOCC1)=NC1CCCCC1
InChIKey: XNPOFXIBHOVFFH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.35, ALogP 1.83, HBA 4, HBD 0, PSA 37.19, QED 0.7