lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(C)CS3)cc1
InChIKey: QTJPPKLDSAGDCP-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 260.32, ALogP 2.28, HBA 6, HBD 0, PSA 52.3, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: OTANRCXALRGZKZ-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.46, ALogP 1.98, HBA 6, HBD 1, PSA 94.17, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(C)cc(=O)oc1C
InChIKey: QGOWCBHLSJOYLX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 209.24, ALogP 1.4, HBA 3, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): CCOC(=O)c1cccc(C(=O)OCC)n1
InChIKey: KTOBUCHVPBPHMK-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 223.23, ALogP 1.44, HBA 5, HBD 0, PSA 65.49, QED 0.72
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCCOC
InChIKey: QALQETXRGNVLAF-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 354.52, ALogP 2.76, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN(C)C1CCCCC1
InChIKey: GPIDCJLWCBZGQE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.59, ALogP 3.47, HBA 6, HBD 1, PSA 92.51, QED 0.54
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1
InChIKey: HBTZPLWKUHURCV-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 399.5, ALogP 4.2, HBA 4, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): COCCCn1nnnc1SCC(=O)N1CCCC1
InChIKey: QAOLDMCNJJSITG-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 285.37, ALogP 0.42, HBA 7, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1cc(Br)ccc1Cl
InChIKey: BKGSDWFLEWXTOZ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.6, ALogP 2.39, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIKey: YOECPINOZONGBJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.31, ALogP 1.7, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: DGKRHVWAFCMQPU-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 305.38, ALogP 1.06, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): C=C(C)CN(CC#N)CC(=C)C
InChIKey: HQOGSDQFTKUNLW-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 164.25, ALogP 1.96, HBA 2, HBD 0, PSA 27.03, QED 0.46
Compound (SMILES): O=C(O)/C(Cc1ccnc2ccccc12)=N\O
InChIKey: RQUIQZCARLEUHE-KAMYIIQDSA-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 230.22, ALogP 1.69, HBA 4, HBD 2, PSA 82.78, QED 0.48
Compound (SMILES): Cc1ccc(C2(c3ccc(C)c(O)c3C)CCN(C)CC2)c(C)c1O
InChIKey: IEBVPYMUUCMJCE-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 339.48, ALogP 4.34, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: OGVNZOFNAYNXOJ-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 447.6, ALogP 5.6, HBA 4, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GUORXOHZPNDAMP-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.49, ALogP 2.94, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)CCC(=O)O
InChIKey: NXOUCQNQHASBSR-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 237.25, ALogP 1.89, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): Clc1cnccn1
InChIKey: GELVZYOEQVJIRR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 114.53, ALogP 1.13, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O
InChIKey: RXHFEFJLGKPWGB-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.48, ALogP 1.54, HBA 6, HBD 2, PSA 93.09, QED 0.39
Compound (SMILES): COC(=O)C(NC(=O)c1ccc(Cl)cc1)(Nc1nc(C)cs1)C(F)(F)F
InChIKey: LUJFWTUTMYVNJS-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 407.8, ALogP 3.38, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Cc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1C
InChIKey: KWJNNLHJOXUAQM-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 390.46, ALogP 3.19, HBA 6, HBD 2, PSA 101.66, QED 0.7
Compound (SMILES): C=CCn1cc(Cl)c(=O)n(CC=C)c1=O
InChIKey: FKWSXIMASHEPSN-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 226.66, ALogP 1.04, HBA 4, HBD 0, PSA 44, QED 0.72
Compound (SMILES): COC(=O)C(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C
InChIKey: HEAZTECDIDBCLF-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 328.39, ALogP 1.12, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C
InChIKey: VXJYRQSJXIXJTC-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 288.35, ALogP 2.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COc1ncc2nc(C)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CPLXLTOZLKYCBG-SECBINFHSA-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 276.3, ALogP 0.68, HBA 7, HBD 0, PSA 79.13, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccn2C)cc1
InChIKey: FGQOZOMONIIPJE-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 278.33, ALogP 1.45, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): CSc1nc(C)cc(Nc2ccc(O)c(CN3CCOCC3)c2)n1
InChIKey: VPEFNMWFUUQUDG-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 346.46, ALogP 2.79, HBA 7, HBD 2, PSA 70.51, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1
InChIKey: KKGBIRXHHUDJLA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.31, ALogP 1.34, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: DSOBUBNQGZZXEE-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.43, ALogP 2.74, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): O=C(O)CCNCC(=O)O
InChIKey: GAUBNQMYYJLWNF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 147.13, ALogP -0.86, HBA 3, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): CC1(C)CC(O)CC(C)(C)N1CC(O)COCCOc1ccc(Br)cc1
InChIKey: OKFKOFUEXTUYIG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.38, ALogP 3.22, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1
InChIKey: RNNIWFNKQRKRJA-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 297.38, ALogP 0.75, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCc1ccc(OCC(=O)NCCN(C)C)c(Br)c1
InChIKey: MRYIJSHTWVQVCR-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 329.24, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1cc(O)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1
InChIKey: NBQWRVCOQQZQCH-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 277.72, ALogP 2.2, HBA 4, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: WBBNVEQPHXIRFG-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 352.39, ALogP 1.21, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: PKIJOMVFPQFHSP-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 393.47, ALogP 2.6, HBA 6, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccccc1
InChIKey: SATGOWLCENJTDP-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 305.34, ALogP 2.55, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): O=C(C[S+]([O-])c1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: ZPIYXMALYYITQH-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 328.22, ALogP 3.74, HBA 2, HBD 1, PSA 52.16, QED 0.87
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NCc1cccnc1
InChIKey: DNMQGCWATKNXSP-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 341.26, ALogP 3.94, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc2c(c1)OCO2
InChIKey: NTYJRKAMJSERQF-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 431.47, ALogP 1.28, HBA 6, HBD 3, PSA 122.83, QED 0.61
Compound (SMILES): O=S(=O)(O)c1ccc(/N=N\c2ccc3c(S(=O)(=O)O)cccc3c2O)c2ccccc12
InChIKey: MKQVCJWNUFUUQK-DQRAZIAOSA-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 458.47, ALogP 4.61, HBA 7, HBD 3, PSA 153.69, QED 0.3
Compound (SMILES): COc1ccccc1CC1C(=O)C2CCN1CC2
InChIKey: GJYGDTXXORLHBB-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 245.32, ALogP 1.9, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCCCC1
InChIKey: NUEUSKBHYFRZLK-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 235.28, ALogP 1.88, HBA 3, HBD 0, PSA 50.52, QED 0.75
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1
InChIKey: MOYKCHLSMNZRCO-KRWDZBQOSA-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 317.39, ALogP 2.77, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): NC(=S)SCCC(=O)O
InChIKey: WIJJWWIBCIACQL-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 165.24, ALogP 0.44, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1
InChIKey: MUBCSPNQWKADCS-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 322.29, ALogP 2.7, HBA 6, HBD 0, PSA 61.42, QED 0.73
Compound (SMILES): CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: SAGKLNSSYNPQDW-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 399.83, ALogP 2.47, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: SUCLMCSWDCQQIJ-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 490.85, ALogP 2.59, HBA 5, HBD 3, PSA 124.68, QED 0.56
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1
InChIKey: KSJGGQGWRRMKLW-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 324.45, ALogP 1.41, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(N)=O
InChIKey: TVIONADZPJUKAK-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 350.51, ALogP 3.4, HBA 6, HBD 1, PSA 73.8, QED 0.81
Compound (SMILES): C[C@@H](CCC(=O)O)C(=O)O
InChIKey: AQYCMVICBNBXNA-BYPYZUCNSA-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 146.14, ALogP 0.57, HBA 2, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O
InChIKey: IJQDQFALBIQPLA-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 305.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): O=C(O)[C@H]1O[C@H]1C(=O)O
InChIKey: DCEMCPAKSGRHCN-XIXRPRMCSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 132.07, ALogP -1.08, HBA 3, HBD 2, PSA 87.13, QED 0.47
Compound (SMILES): CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2Cl)cc1
InChIKey: TXXOZJGNPSPZEV-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 329.79, ALogP 3.55, HBA 4, HBD 1, PSA 53.93, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccccc2)cc1
InChIKey: UJTPMHSWKSWXKH-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 350.47, ALogP 1.78, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): CCOC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIKey: JMUDOPNJLMACFX-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 325.41, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COC(=O)C(C)Sc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: AWYRDIXOAGCTEJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.4, ALogP 2.48, HBA 8, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C)c2n1
InChIKey: ZIBRFPLDSCOKBH-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.26, ALogP 1.68, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): CN1C(=O)COc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc21
InChIKey: WUKZPHOXUVCQOR-CYBMUJFWSA-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 349.82, ALogP 1.52, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)NCc2ccccc2OC)s1
InChIKey: BSSYBLPVOFEOMG-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 348.43, ALogP 2.14, HBA 6, HBD 2, PSA 93.21, QED 0.76
Compound (SMILES): CC(=O)Nc1ccnc(-c2cccnc2)n1
InChIKey: NDGCSDJGIFVSFZ-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 214.23, ALogP 1.5, HBA 4, HBD 1, PSA 67.77, QED 0.82
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccc(O)nc1
InChIKey: HYFXNUNTKSPKGJ-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 268.32, ALogP 2.59, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): CN1CCC2(CC1)CCN(C(=O)c1ccco1)CC2
InChIKey: WUKBFGWSQDPPLB-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 262.35, ALogP 2.23, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1
InChIKey: ZNQJZLMHBURYIW-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 304.41, ALogP 0.3, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: NWZXYVJACIXMGP-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 353.26, ALogP 1.6, HBA 7, HBD 2, PSA 110.61, QED 0.72
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1cccnc1
InChIKey: CIHNYPANAZBRCY-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 236.66, ALogP 1.72, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N(C)CCC(C)C)CC2)cc1.Cl
InChIKey: QLNGEUFZKJXCKA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.54, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)C1CCCCC1)C(=O)NCc1ccccn1
InChIKey: WGHZUVQVSIBJPM-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 317.43, ALogP 2.42, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3ccc4c5c(cccc35)C(=O)c3ccccc3-4)cccc21
InChIKey: IYIHHRQMVJYLAX-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 451.48, ALogP 6.57, HBA 4, HBD 1, PSA 63.24, QED 0.32
Compound (SMILES): Cc1cc2c(cc1C)NC(c1nc3ccccc3[nH]1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: ZBAKXUSBUVFSCH-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 386.5, ALogP 6.05, HBA 4, HBD 3, PSA 73.3, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: ACKPJNGQQZINFJ-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 319.36, ALogP 1.56, HBA 4, HBD 1, PSA 78.95, QED 0.92
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: YFCFRIAEFMJFQT-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 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CN(C)CCNC(=O)C(C(=O)c1ccc(F)cc1)n1ccccc1=O.Cl
InChIKey: QLQDXBMNHNPYQT-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 345.37, ALogP 1.09, HBA 5, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): C/C1=N/NC(=S)NCCCN2CCN(CCCNC(=S)N/N=C(/C)C=NNC(=S)NCCCN3CCN(CCCNC(=S)NN=C1)CC3)CC2
InChIKey: CSPIUSACYPPDGM-LRYRTMKTSA-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 769.16, ALogP -0.62, HBA 12, HBD 8, PSA 158.64, QED 0.15
Compound (SMILES): O=C(O)CCCc1ccc2ccccc2c1
InChIKey: HBRVUQIGDLSBCB-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 214.26, ALogP 3.25, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccco1
InChIKey: MCVOVYDTUNCKGF-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 3.53, HBA 7, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)c1
InChIKey: QWYKVJPZWGUCFO-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 387.37, ALogP 3.65, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): CN1CCCC[C@@H]1CCN1CCCCC1
InChIKey: YWMAWIWYSHEARC-CYBMUJFWSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 210.36, ALogP 2.35, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CCCN(CCC)CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2
InChIKey: YMIFTIIXZASKSD-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 460.44, ALogP 3.15, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): Cc1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccccn2)cc1
InChIKey: HUOLKQUXHJEHAR-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 304.35, ALogP 3.17, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cc(Br)ccc1O
InChIKey: KUVLTGYDEWFRLP-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 408.26, ALogP 4.72, HBA 4, HBD 2, PSA 66.63, QED 0.52
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC
InChIKey: JOSBWSOBVSTYMY-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 436.55, ALogP 4.34, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(OC)n3)CC2)cc1
InChIKey: ZZGXAOTUQMPJSZ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.45, ALogP 3.1, HBA 8, HBD 1, PSA 75.64, QED 0.66
Compound (SMILES): CC(C)N(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1
InChIKey: ZPXWLHCAIGIEHT-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 466.65, ALogP 1.69, HBA 5, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): CCOC(=O)CCCN
InChIKey: MAFQLJCYFMKEJJ-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 131.18, ALogP 0.29, HBA 3, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: OMJSKNRMDJUOPY-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 424.5, ALogP 1.24, HBA 8, HBD 2, PSA 121.72, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Cc1cc(/N=C\c3ccc4c(c3)OCO4)ccc1-2
InChIKey: WYFFTUUXAVQKJF-JJFYIABZSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.35, ALogP 4.65, HBA 5, HBD 0, PSA 73.96, QED 0.3
Compound (SMILES): CC1=C(/C=C\C(=O)O)C(C)(C)CCC1
InChIKey: RCVGWZAQWMJQHG-SREVYHEPSA-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 194.27, ALogP 3.15, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=P(C(c1ccc2c(c1)OCO2)N1CCOCC1)(N1CCOCC1)N1CCOCC1
InChIKey: VDKGGFMIBOLUDM-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 439.45, ALogP 1.6, HBA 7, HBD 0, PSA 72.94, QED 0.64
Compound (SMILES): Cc1nnc2ccccc2c1O
InChIKey: YVRPDIPJOFBYAL-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 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)c1
InChIKey: XMMRJXCOLDOYQR-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 428.58, ALogP 4.52, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): COC(=O)c1cc2c(s1)N=C(c1ccccc1)N(C)P2(=O)N1CCOCC1
InChIKey: OAXITWNEEINJMX-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 405.42, ALogP 2.71, HBA 6, HBD 0, PSA 71.44, QED 0.58
Compound (SMILES): C[N+](C)([O-])Cc1cc(-c2ccccc2)ccc1O
InChIKey: ZVUMFYPRCOOMFA-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 243.31, ALogP 3.13, HBA 2, HBD 1, PSA 43.29, QED 0.66
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1
InChIKey: IFRYDEQOFLZRTJ-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 363.23, ALogP 0.59, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O.O.O=S(=O)(O)O
InChIKey: BNZYVMUIGJIRTN-QTNFYWBSSA-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 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIKey: SNWSBFDDGBZCBS-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 396.49, ALogP 3.84, HBA 4, HBD 1, PSA 78.68, QED 0.84
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1
InChIKey: HHJFDZJWJXLUGZ-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 314.43, ALogP 2.93, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21
InChIKey: NMHSTTMKOCKHGH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): CCNS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: KCZGTELGAHMIOC-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 278.36, ALogP 0.36, HBA 4, HBD 2, PSA 92.34, QED 0.81