lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccnc2Cl)CC1
InChIKey: NGXZTNBMUBMIKH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.75, ALogP 2.15, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CNC(C)c1cc(OC)ccc1OC
InChIKey: NARFMHRYFHYPBT-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.26, ALogP 1.98, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CC(C)C(=O)Cc1ccc2ccccc2n1
InChIKey: YNAKYFWJSSKUQL-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 213.28, ALogP 3, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1
InChIKey: FHOSPLHFWBHBKZ-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 347.48, ALogP 2.54, HBA 3, HBD 1, PSA 45.14, QED 0.51
Compound (SMILES): Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1
InChIKey: ZYMGZPLQRLNOFM-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 315.38, ALogP 1.9, HBA 6, HBD 0, PSA 67.44, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(CO)C1
InChIKey: ZCDRQYKJHGUFPT-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 273.33, ALogP 1.22, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: DBKJVCFVIBZDFE-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 363.89, ALogP 4.03, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CC1=C(C#N)C(NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N1
InChIKey: DZGVEAFTMVOTLF-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 315.3, ALogP 1.91, HBA 3, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1
InChIKey: GVABIHQYNIHCKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.32, ALogP 3.67, HBA 4, HBD 0, PSA 55.45, QED 0.71
Compound (SMILES): C[n+]1cccc(/C=C\c2ccc3cccc(O)c3n2)c1
InChIKey: RCWLCUJWVGJLGB-CLFYSBASSA-O
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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.32, ALogP 2.94, HBA 2, HBD 1, PSA 37, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC(N)=O)s3)nc2c1
InChIKey: OAKXTJNUYRDGDH-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 394.51, ALogP 2.03, HBA 8, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1ccccc1Cl
InChIKey: WUEOWHUDHODOPT-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 297.15, ALogP 3.54, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1cccc(F)c1
InChIKey: WUECSVLCCZMVSC-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 266.28, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1
InChIKey: SYSJWYPCBXZOIS-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 380.41, ALogP 1.3, HBA 8, HBD 2, PSA 127.58, QED 0.68
Compound (SMILES): O=C(O)Cc1cccnc1
InChIKey: WGNUNYPERJMVRM-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 137.14, ALogP 0.71, HBA 2, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): CC1CCCC(C)N1CC(O)COCC1COc2ccccc2O1.Cl
InChIKey: JICVBVPSFWQKIU-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 335.44, ALogP 2.47, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1
InChIKey: URYXDIPIAUBIBC-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 475.97, ALogP 2.7, HBA 6, HBD 1, PSA 84.25, QED 0.6
Compound (SMILES): Cc1cc2nc3[nH]c4c(Cl)cc(Cl)cc4c3nc2cc1C
InChIKey: DWGCKULOBLPGAX-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 316.19, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1
InChIKey: ZIQWUYNDHGXLIN-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 473.51, ALogP 1.99, HBA 8, HBD 3, PSA 178.13, QED 0.28
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C
InChIKey: PPIYTOBGOMPZTJ-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 257.34, ALogP 3.06, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIKey: MSDDZGUEXWKANF-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 435.59, ALogP 3.34, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1
InChIKey: YQLIYMJQFOUPJW-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 324.38, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: VTNQGJWQDGOEIN-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.37, ALogP 2.26, HBA 4, HBD 2, PSA 79.78, QED 0.52
Compound (SMILES): COc1cc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc(OC)c1OC
InChIKey: JEOGKQLXQDOWHX-RIYZIHGNSA-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 391.81, ALogP 3.22, HBA 5, HBD 2, PSA 94.09, QED 0.7
Compound (SMILES): CCCCN1C(=O)C(NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: PASJYBVNXNIECN-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 423.44, ALogP 3.4, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21
InChIKey: SPAGKXAUUQFSEQ-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 326.35, ALogP 3.02, HBA 5, HBD 1, PSA 73.47, QED 0.76
Compound (SMILES): Cc1ccccc1OC[C@H](O)CO
InChIKey: JWDYCNIAQWPBHD-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 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)CC1
InChIKey: HELQBULJEYEPSM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.59, ALogP 1.52, HBA 5, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): Cc1ccccc1NC(S)=NN1CCN(C)CC1
InChIKey: XFTIYYKQJXSKOD-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 264.4, ALogP 1.86, HBA 3, HBD 2, PSA 30.87, QED 0.49
Compound (SMILES): O=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1
InChIKey: WHGBDAHDHNDIEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.72, ALogP 2.19, HBA 5, HBD 0, PSA 64.85, QED 0.8
Compound (SMILES): COCCn1c(=O)cnc2cnc(OC)nc21
InChIKey: LIXVKZPVTXLYAN-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 236.23, ALogP -0.16, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): O=C(NCc1cccnc1)C1COc2ccccc2O1
InChIKey: NIIZZBGGPNIYNM-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 270.29, ALogP 1.54, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): N=C(N)[C@H](/N=N\c1ccccc1)C(N)=O
InChIKey: IWQCRGGEGLIWHV-FNDYJBODSA-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 205.22, ALogP 0.56, HBA 4, HBD 3, PSA 117.68, QED 0.38
Compound (SMILES): CCNC(=Nc1ccc(Cl)cc1)c1cccnc1
InChIKey: CKXPFLFSWWFUER-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 259.74, ALogP 3.42, HBA 2, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): CC1CCN(CCCNC(=O)c2nnc(O)c3ccccc23)CC1
InChIKey: SDYXNBZAEHUNJL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.42, ALogP 2.19, HBA 5, HBD 2, PSA 78.35, QED 0.82
Compound (SMILES): Cc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1C
InChIKey: IXCGAGJWRZHKGJ-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 438.52, ALogP 5.45, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIKey: VRZXJGJTTAAZRH-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 366.49, ALogP 4.12, HBA 6, HBD 0, PSA 52.83, QED 0.61
Compound (SMILES): O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KCNISYPADDTFDO-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 226.14, ALogP 1.13, HBA 5, HBD 1, PSA 123.58, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ZWJGFHOKMUWIOU-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 432.88, ALogP 4.35, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1C
InChIKey: GCDOVQHMUZEWAJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.46, ALogP 2.45, HBA 8, HBD 2, PSA 114.69, QED 0.59
Compound (SMILES): CC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: NICLPSLDDJHRCQ-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 394.39, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H](OC(=O)[C@H]3C)[C@H]12
InChIKey: BJPSSVHNEGMBDQ-DUBDDPSESA-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 246.31, ALogP 2.42, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1CCN(Cc2oc(CO)cc(=O)c2O)C1
InChIKey: RFRLLLYAWDZXLD-SSDOTTSWSA-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 269.25, ALogP -0.26, HBA 6, HBD 3, PSA 111.21, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: FWLAAIWMKJZWHP-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 460.51, ALogP 0.94, HBA 8, HBD 2, PSA 128.5, QED 0.51
Compound (SMILES): CCOC(=O)CC1NC(=O)c2ccccc21
InChIKey: BQORKXRZPYGOQE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.24, ALogP 1.42, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC)C(C)C)c1
InChIKey: SHYXSILPGWMAGV-KRWDZBQOSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.55, ALogP 0.47, HBA 7, HBD 3, PSA 150.98, QED 0.42
Compound (SMILES): O=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: DBRZLZGTFINYHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.83, ALogP 4.24, HBA 5, HBD 2, PSA 68.18, QED 0.69
Compound (SMILES): CC1=C[N+](=O)c2ccccc2[N+]1=O
InChIKey: AGQSEIGTBQIVBF-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 176.17, ALogP 2.38, HBA 2, HBD 0, PSA 40.16, QED 0.57
Compound (SMILES): NC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: JXNFFQCBYTWASS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.4, ALogP 1.87, HBA 7, HBD 2, PSA 116.04, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCN(C(=O)NC(C)C)CC2)CC1
InChIKey: BEIDZHABHGLWLP-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 362.47, ALogP 2.73, HBA 4, HBD 1, PSA 78.68, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIKey: RYQFULUTYVUREJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 322.43, ALogP 1.24, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CCCCN(C)CCCNC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: MHZYMSSNFBAKTO-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 331.46, ALogP 2.67, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CCCCN(C(S)=Nc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: QTNWTSGOIKOVAQ-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 326.49, ALogP 2.89, HBA 3, HBD 1, PSA 49.74, QED 0.51
Compound (SMILES): CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1Br
InChIKey: DRZCATVQXDIGMQ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 490.38, ALogP 4.75, HBA 7, HBD 1, PSA 102.95, QED 0.28
Compound (SMILES): CC(C)(O)c1cn(-c2nonc2N)nn1
InChIKey: CXZZGGPNAGYJHU-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 210.2, ALogP -0.54, HBA 8, HBD 2, PSA 115.88, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)cc1
InChIKey: SGTOLWIGTXNQIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 3.54, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)N2CCC(N3CCCCC3)CC2)C(C)C)CC1
InChIKey: UZHXZIXQZACHRL-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 391.6, ALogP 3.43, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: XCRDAZGCMFSDHJ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.55, ALogP 2.7, HBA 5, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1
InChIKey: KYRGRLBASAZZSZ-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 437.47, ALogP 2.91, HBA 6, HBD 2, PSA 71.42, QED 0.75
Compound (SMILES): CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: OAEANLUBKWZQSG-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 347.21, ALogP 2.86, HBA 4, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCc1ccccc1
InChIKey: XEELDMMGIZPHEK-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.61, ALogP 3.68, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIKey: SCEJZQBPMAYKEW-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 317.39, ALogP 2.2, HBA 6, HBD 0, PSA 66.12, QED 0.81
Compound (SMILES): OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO
InChIKey: LQZDITVHPBWIFA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 273.21, ALogP 1.27, HBA 5, HBD 2, PSA 71.17, QED 0.88
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(CC(=O)O)c1ccc(OC(C)C)cc1
InChIKey: VOEPGIKGVNVMFV-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 408.45, ALogP 4.38, HBA 5, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1
InChIKey: SFOROUDOGODPBP-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 338.45, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O
InChIKey: PSNDCKFGFBMPCZ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.4, ALogP 1.69, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CC(=O)c1cnc2cc(C)nn2c1C
InChIKey: MYWBEGOUWKJCEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 189.22, ALogP 1.55, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)O
InChIKey: NDCUMIWQWHIBAL-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 294.69, ALogP 2.12, HBA 4, HBD 2, PSA 92.43, QED 0.9
Compound (SMILES): O=C1Nc2ccccc2/C1=N\c1cccc2ncccc12
InChIKey: FEMNWLUUNIQGHS-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 273.3, ALogP 3.31, HBA 3, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: PYUCKKYNWRPHDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 4.1, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1O
InChIKey: AKBJMLWAUZEZSK-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.28, ALogP 2.73, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): O=C1C=C(NCCN2CCOCC2)CC(c2ccccc2)C1
InChIKey: SXCFQKIYOKKPIN-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 300.4, ALogP 1.94, HBA 4, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cc(CCN)c(OC)c(OC)c1
InChIKey: GERNGXILVRWWGB-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 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): COC(=O)CSc1nc(NC#N)nc(NC(C)C)n1
InChIKey: NKWSDAFLMMAKMI-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 282.33, ALogP 0.85, HBA 9, HBD 2, PSA 112.82, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1nnc2ccccc21
InChIKey: OMRPHKONTJDIAX-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 293.74, ALogP 2.32, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1cc(N(C)C)ncn1
InChIKey: KSKUZEAIQYSWAS-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 218.26, ALogP 1.81, HBA 5, HBD 0, PSA 55.05, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCCCOC(C)C)C(=O)C(C)O2
InChIKey: YTVAHKXWZFSUCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.44, ALogP 2.43, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): Br.CC(NC1=NCCCCC1)c1ccccc1
InChIKey: UXVXXNAWUBXNRR-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 216.33, ALogP 3.31, HBA 1, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=C(O)[C@H]([C@H]1NCCS1)N1C(=O)c2ccccc2C1=O
InChIKey: QNFIQGFJXILBFE-UWVGGRQHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.32, ALogP 0.4, HBA 5, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): COc1ncc2nc(C)c(=O)n(C)c2n1
InChIKey: GXRODQBERRCNQU-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 206.21, ALogP 0.04, HBA 6, HBD 0, PSA 69.9, QED 0.66
Compound (SMILES): CCCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: FHXAIQTWIMJIAL-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.34, ALogP 1.26, HBA 7, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): [O-][S+](Cc1ccccc1)CC(O)(c1ccccc1)c1ccccc1
InChIKey: YYBQGBXESZEJMS-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.46, ALogP 3.87, HBA 2, HBD 1, PSA 43.29, QED 0.69
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1
InChIKey: VCWLUFSEFFJCSJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.32, ALogP 1.88, HBA 4, HBD 0, PSA 51.96, QED 0.84
Compound (SMILES): Nc1c2ccccc2nc2c(O)cccc12
InChIKey: GDZRJFWQCPISHE-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 210.24, ALogP 2.68, HBA 3, HBD 2, PSA 59.14, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: NFSAPDZIUOMVPD-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 376.41, ALogP 3.46, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): O=C(OCCCN1CCCCC1)c1ccc(O)cc1
InChIKey: WKTCJTFPBXLSCO-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 263.34, ALogP 2.43, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N\c3ccccc3)c(O)c12
InChIKey: QLIPBTNLIPOBMV-HNENSFHCSA-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 423.43, ALogP 3.04, HBA 8, HBD 4, PSA 179.71, QED 0.28
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1
InChIKey: MGZKWALPWYOVTM-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 = 2818.38 nM (pChEMBL 5.550000190734863)
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 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 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 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 = 7943.28 nM (pChEMBL 5.099999904632568)
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 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 317.5, ALogP 3.64, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)NNC(=O)C2CCCCC2)cc1
InChIKey: HEZQHHAGTNFLMM-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 306.43, ALogP 2.81, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIKey: QMFJHPFJGDEWOU-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 468.38
Compound (SMILES): CO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12
InChIKey: FKSWUQDKKVHBSZ-XFPLGFATSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 358.35, ALogP -0.49, HBA 9, HBD 1, PSA 103.28, QED 0.58
Compound (SMILES): CC(NC(=O)C1(C)CC1(Br)Br)C(C)(C)C
InChIKey: PYXODTLHQDAWLD-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 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 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 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 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 377.49, ALogP 4.01, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1
InChIKey: ILPOYMCOHLEMGO-BQYQJAHWSA-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 243.23, ALogP 2.76, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C[N+](C)(N)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: UXHRDPXHFABYTE-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 253.71, ALogP 1.84, HBA 4, HBD 1, PSA 64.94, QED 0.52