lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1
InChIKey: MGZKWALPWYOVTM-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 340.4, ALogP 3.65, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2nc3ccccc3[nH]2)c1
InChIKey: LISRJBMULPECJR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.37, ALogP 3.75, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1
InChIKey: JJRPAPNYKNNKPN-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 294.36, ALogP 2.1, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: OCWHLSZDUOYRJJ-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 317.5, ALogP 3.64, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CC(NC(=O)C1(C)CC1(Br)Br)C(C)(C)C
InChIKey: PYXODTLHQDAWLD-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 341.09, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1
InChIKey: RNZNIDGDOCXPQM-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 421.61, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1
InChIKey: XOEFGDZEPBXRLL-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 377.49, ALogP 4.01, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(C)CS3)cc1
InChIKey: QTJPPKLDSAGDCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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 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 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 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 209.24, ALogP 1.4, HBA 3, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCCOC
InChIKey: QALQETXRGNVLAF-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 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 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 = 10000 nM (pChEMBL 5)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 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 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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 285.37, ALogP 0.42, HBA 7, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: DGKRHVWAFCMQPU-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 1.06, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: OGVNZOFNAYNXOJ-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 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 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 401.49, ALogP 2.94, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O
InChIKey: RXHFEFJLGKPWGB-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 = 1995.26 nM (pChEMBL 5.699999809265137)
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 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 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 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 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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 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 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 = 1584.89 nM (pChEMBL 5.800000190734863)
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 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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 2.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1
InChIKey: KKGBIRXHHUDJLA-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 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 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 397.43, ALogP 2.74, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): CCc1ccc(OCC(=O)NCCN(C)C)c(Br)c1
InChIKey: MRYIJSHTWVQVCR-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 329.24, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: WBBNVEQPHXIRFG-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 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 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 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 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 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 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 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 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 = 3162.28 nM (pChEMBL 5.5)
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 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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.47, ALogP 1.28, HBA 6, HBD 3, PSA 122.83, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1
InChIKey: MUBCSPNQWKADCS-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 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 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 399.83, ALogP 2.47, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(N)=O
InChIKey: TVIONADZPJUKAK-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 350.51, ALogP 3.4, HBA 6, HBD 1, PSA 73.8, QED 0.81
Compound (SMILES): CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O
InChIKey: IJQDQFALBIQPLA-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 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), Mus musculus
UniProt: Q99MT6
Assay: Competitive binding affinity to N-terminal Nluc-tagged mouse 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 = 39810.72 nM (pChEMBL 4.400000095367432)
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 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 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 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 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 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 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 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 344.4, ALogP 2.48, HBA 8, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): CC(=O)Nc1ccnc(-c2cccnc2)n1
InChIKey: NDGCSDJGIFVSFZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5168 nM (pChEMBL 5.289999961853027)
Descriptors: MW 214.23, ALogP 1.5, HBA 4, HBD 1, PSA 67.77, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: NWZXYVJACIXMGP-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 353.26, ALogP 1.6, HBA 7, HBD 2, PSA 110.61, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N(C)CCC(C)C)CC2)cc1.Cl
InChIKey: QLNGEUFZKJXCKA-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 381.54, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): Cc1cc2c(cc1C)NC(c1nc3ccccc3[nH]1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: ZBAKXUSBUVFSCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 6.05, HBA 4, HBD 3, PSA 73.3, QED 0.48
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: YFCFRIAEFMJFQT-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 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccco1
InChIKey: MCVOVYDTUNCKGF-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 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 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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.37, ALogP 3.65, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC
InChIKey: JOSBWSOBVSTYMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 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 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 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.65, ALogP 1.69, HBA 5, HBD 1, PSA 82.19, QED 0.53
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 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 428.58, ALogP 4.52, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1
InChIKey: HHJFDZJWJXLUGZ-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 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: TZORLBPKCJPTAR-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 = 1000 nM (pChEMBL 6)
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 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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.46, ALogP 2.49, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)F)cc1OC
InChIKey: JKOXZCJQDBFWJU-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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 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 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 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 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 334.3, ALogP 2.64, HBA 4, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1
InChIKey: WVRQOQJSZFECDT-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 = 31622.78 nM (pChEMBL 4.5)
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 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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.39, ALogP 3.17, HBA 7, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1F
InChIKey: ALBQHXSGDYGELI-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 380.42, ALogP 2.91, HBA 3, HBD 2, PSA 81.26, QED 0.76
Compound (SMILES): COCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIKey: XGCDAMGAOJICOM-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 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 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 284.24, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): COc1ccccc1CNCc1cccs1.Cl
InChIKey: ZTDFEMSHNAEUIP-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 = 251.19 nM (pChEMBL 6.599999904632568)
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 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 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 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 165.24, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.55
Compound (SMILES): CC(C)NC(=Nc1ccc(Cl)cc1)c1cccnc1
InChIKey: NPBJOTYNAIDZFU-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 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 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 266.29, 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 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 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 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 = 2238.72 nM (pChEMBL 5.650000095367432)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.38, ALogP 2.37, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=P(Nc1c(Cl)cccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIKey: LHSNENPABAADRR-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 423.31, ALogP 5.67, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIKey: YAIXJKZQJNOCPD-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 374.87, ALogP 2.54, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIKey: MHCBUSUDRQEHLD-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 412.51, ALogP 1.16, HBA 6, HBD 1, PSA 100.95, QED 0.78
Compound (SMILES): CSc1nc2c(c(C(F)(F)F)n1)CC(C)CC2
InChIKey: MRHUHMRECLXLJS-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 262.3, ALogP 3.34, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1Cl
InChIKey: SZTUFORWTYQBOD-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.99, ALogP 3.77, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): COCCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: SLQVVKYIMOJGIK-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 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 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 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 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 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 325.37, ALogP 2.43, HBA 5, HBD 2, PSA 76.38, QED 0.73
Compound (SMILES): O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: ACNZBMHWJOTYOX-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 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 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 1.94, HBA 6, HBD 0, PSA 43.18, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1
InChIKey: BDJKSEUCSOEQEJ-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 451.52, ALogP 4.2, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(-n2cnnn2)cc1OC
InChIKey: CWKHWSAMAAAUEN-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 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 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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.45, ALogP 2.79, HBA 5, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(COCC(F)(F)F)o1
InChIKey: HLZVOVNCWRHWSC-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 = 12589.25 nM (pChEMBL 4.900000095367432)
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 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 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 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 247.69, ALogP 2.06, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): N#CC1(Nc2ccc(-c3ccc(NC4(C#N)CCCC4)cc3)cc2)CCCC1
InChIKey: DBCCRWIMQOCVFV-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  10260 nM (pChEMBL 4.988999843597412)
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 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 306.4, ALogP 1.01, HBA 7, HBD 1, PSA 89.93, QED 0.63
Compound (SMILES): CCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIKey: OYRWQKIZEOKKRB-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 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 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 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 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 425.51, ALogP 2.42, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O
InChIKey: CHXMERIMJGXOAR-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 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 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 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 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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.72, ALogP 5, HBA 4, HBD 0, PSA 47.9, QED 0.67