lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-n2nnnc2CN2CCOCC2)cc1
InChIKey: AAKSTVXHRNNNGZ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.73, ALogP 1.15, HBA 6, HBD 0, PSA 56.07, QED 0.84
Compound (SMILES): CC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1
InChIKey: LHWRJMCFAVKUSE-UHFFFAOYSA-N
Target: Cytochrome P450 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 275.27, ALogP 1.06, HBA 6, HBD 1, PSA 102.95, QED 0.65
Compound (SMILES): CCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: GPRQXQPNMIKRDD-UHFFFAOYSA-N
Target: Cytochrome P450 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 261.31, ALogP 0.87, HBA 7, HBD 1, PSA 78.21, QED 0.55
Compound (SMILES): CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIKey: ASYJCMQQNDMWCL-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 392.5, ALogP 2.02, HBA 5, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1c(C)cccc1C
InChIKey: HGBIHQXJLCLKRM-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 305.31, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): N#CC(c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: KIRMFNODVGGADB-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 382.77, ALogP 3.25, HBA 5, HBD 0, PSA 62.04, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: PKPMUESBGSMBJB-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 431.26, ALogP 2.09, HBA 6, HBD 1, PSA 105.92, QED 0.7
Compound (SMILES): CCOC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIKey: FKQVJCAPMLXWPV-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 264.31, ALogP 1.52, HBA 6, HBD 1, PSA 80.76, QED 0.65
Compound (SMILES): COc1ccc(CCN2CC(=O)C(c3nc(C)cs3)=C2N)cc1OC
InChIKey: MXXVBSNCORNGPZ-UHFFFAOYSA-N
Target: Cytochrome P450 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 359.45, ALogP 2.22, HBA 7, HBD 1, PSA 77.68, QED 0.85
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cc(C)on1
InChIKey: SCOYNEPIUQLRNL-UHFFFAOYSA-N
Target: Cytochrome P450 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 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1
InChIKey: NLKKWPGPZMARCK-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 370.84, ALogP 3.62, HBA 4, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): CCOc1ccc(Cl)cc1CNCCNCC(C)O.Cl
InChIKey: TZHBSJCZVKMKMM-UHFFFAOYSA-N
Target: Cytochrome P450 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 286.8, ALogP 1.8, HBA 4, HBD 3, PSA 53.52, QED 0.61
Compound (SMILES): COC(=O)c1ccc(-n2cncn2)c(F)c1
InChIKey: KXDQCVZGWJKRMH-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 221.19, ALogP 1.19, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.Cl
InChIKey: AAKHBJRGDGUPSN-YDALLXLXSA-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 275.38, ALogP 3.09, HBA 5, HBD 1, PSA 50.95, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: BWMHZOCFCQOHJB-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 443.48, ALogP 4.51, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): Cc1csc(=S)n1-c1ccccc1
InChIKey: ZWBWOUBEWNZPKJ-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 207.32, ALogP 3.58, HBA 3, HBD 0, PSA 4.93, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(OC)c1
InChIKey: TWAAWUKFJAWLNP-UHFFFAOYSA-N
Target: Cytochrome P450 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 324.34, ALogP 2.54, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): O=C(c1cc(-c2ccccc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NAUHSSBKXDJTOH-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 385.81, ALogP 3.19, HBA 5, HBD 0, PSA 79.79, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)NCc1cccnc1
InChIKey: XIXWLMBUSDWEFD-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2F)cc1
InChIKey: OMAYCUIWRGLALI-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 313.33, ALogP 3.04, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1
InChIKey: BDBQDRWVUVQCIA-UHFFFAOYSA-N
Target: Cytochrome P450 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 396.41, ALogP 4.08, HBA 5, HBD 2, PSA 68.18, QED 0.82
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1N
InChIKey: RROSHIIMNNWHFW-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 226.3, ALogP 3.29, HBA 3, HBD 1, PSA 49.81, QED 0.8
Compound (SMILES): CCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIKey: CDGYTFLYAFTUJX-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 370.86, ALogP 2.87, HBA 4, HBD 2, PSA 88.41, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: ATSBELYWKBUZAC-UHFFFAOYSA-N
Target: Cytochrome P450 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 393.55, ALogP 1.78, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: WHDBSPNUMGQOCF-UHFFFAOYSA-N
Target: Cytochrome P450 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 421.45, ALogP 1.5, HBA 6, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2ccccc12
InChIKey: XUIKSWAWRAMUOX-UHFFFAOYSA-N
Target: Cytochrome P450 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 257.29, ALogP 2.73, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1
InChIKey: LVRGXZZAWTVKTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.39, ALogP 1.61, HBA 7, HBD 2, PSA 95.06, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIKey: RSOYDOJRPXGYNE-UHFFFAOYSA-N
Target: Cytochrome P450 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 379.5, ALogP 4.4, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2
InChIKey: GLTLJCTYZPHAOU-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 307.46, ALogP 2.33, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIKey: OWRMEWIHLAKIBJ-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 414.56, ALogP 4.21, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: NGEVBVBZRCYKHK-UHFFFAOYSA-N
Target: Cytochrome P450 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 384.84, ALogP 2.72, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): COc1cc(CNCc2cccs2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: WXGHMTPNHFESMB-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 362.5, ALogP 3.34, HBA 5, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)N3CCC4(CC3)OCCO4)CC2=O)cc1
InChIKey: SRUMRBUDSCVLJH-UHFFFAOYSA-N
Target: Cytochrome P450 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 372.46, ALogP 1.75, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccccc1)CC(O)C(F)(F)F
InChIKey: DSENVSORJPEBJV-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 338.33, ALogP 3.64, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIKey: BMBAPKXUYPFBTO-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 299.33, ALogP 2.68, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)[nH]nc2n1
InChIKey: FGIWFQSFCNQKNJ-UHFFFAOYSA-N
Target: Cytochrome P450 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 212.26, ALogP 2.37, HBA 3, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CCOC(C(=O)OCCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: ZEHHJPRMSKWOGK-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.51, ALogP 4.24, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21
InChIKey: KNMWVEZKOYZTHO-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 336.78, ALogP 4.61, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: QOUMQMGQVWJEMX-UHFFFAOYSA-N
Target: Cytochrome P450 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 459.52, ALogP 2.82, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): CSc1cc(C)nc(NC(C)=O)n1
InChIKey: JFTKQSSKMYTHPB-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 197.26, ALogP 1.47, HBA 4, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: CMKKECXJYCYRDB-UHFFFAOYSA-N
Target: Cytochrome P450 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 419.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.04, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1
InChIKey: KJWKLZJQULLXEC-UHFFFAOYSA-N
Target: Cytochrome P450 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 396.49, ALogP 2.5, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: WZXNGVFPUDOXJP-UHFFFAOYSA-N
Target: Cytochrome P450 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 433.51, ALogP 2.53, HBA 4, HBD 2, PSA 109.57, QED 0.73
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: NSNVOOIMZUMTPC-UHFFFAOYSA-N
Target: Cytochrome P450 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 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1ccc(F)cc1
InChIKey: CREPCBUYNLRQER-UHFFFAOYSA-N
Target: Cytochrome P450 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 269.28, ALogP 2.31, HBA 2, HBD 2, PSA 56.19, QED 0.88
Compound (SMILES): CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VPBGAJIPGACAOS-UHFFFAOYSA-N
Target: Cytochrome P450 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 455.38, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1c(C)cccc1C
InChIKey: KPBNXPWICJDQCQ-UHFFFAOYSA-N
Target: Cytochrome P450 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 352.41, ALogP 1.92, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OCC
InChIKey: QDURLYVSVSUTHH-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.51, ALogP 2.93, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cccnc1Cl)c1ccc2c(c1)OCCO2
InChIKey: NBOHXTFMRXJETB-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 326.76, ALogP 2.31, HBA 5, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1
InChIKey: XPJJIRYVQMQRBO-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 318.42, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): NC(S)=Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIKey: RFAJSNFWGQAIEA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.26, ALogP 2.94, HBA 3, HBD 3, PSA 80.61, QED 0.43
Compound (SMILES): CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1
InChIKey: GDAVECVUNPFRFG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.31, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccco1
InChIKey: IXGQAIRMONSNRD-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.2, ALogP 5.07, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1C
InChIKey: LLAXYEMFDRGWOT-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 431.49, ALogP 3.88, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1
InChIKey: KOYOFHUJVPVIPH-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.37, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1
InChIKey: ZZUUFZGULQUYPH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.93, ALogP 2.56, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MJDKNVAELYOPCY-UHFFFAOYSA-N
Target: Cytochrome P450 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 489.55, ALogP 1.58, HBA 7, HBD 1, PSA 114.48, QED 0.63
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cccc(OC)c2)c(=O)c2ccccc12
InChIKey: QTAKCNDVXGYRBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.35, ALogP 2.18, HBA 6, HBD 1, PSA 86.63, QED 0.73
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: UEAKCKJAKUFIQP-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1
InChIKey: NYSDRDDQELAVKP-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.47, ALogP 1.51, HBA 6, HBD 2, PSA 74.27, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): Cc1ccccc1/N=N/c1ccc(NC(=O)c2ccnn2C)c(C)c1
InChIKey: LKTNEXPODAWWFM-GHVJWSGMSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR in human HepG2 cells assessed as inhibition of FICZ-induced AhR transcriptional activity incubated for 24 hrs by Quanti-Luc reagent based luminescence assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 333.4, ALogP 4.7, HBA 5, HBD 1, PSA 71.64, QED 0.7
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)(c1ccccc1)N1CCCCC1
InChIKey: HORGQLWAZQOQNU-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Mechanism based inhibition of rat cytochrome P450 2B1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 203.33, ALogP 3.41, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: MCJKBWHDNUSJLW-VHXPQNKSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.47, ALogP 5.39, HBA 2, HBD 1, PSA 35.25, QED 0.58
Compound (SMILES): C[C@H](c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-SSDOTTSWSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CC#Cc1ccc(-c2ccccc2)cc1
InChIKey: IWCMDTYRWZFWNU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-methoxyresorufin O-demethylation (MROD)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 192.26, ALogP 3.73, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O)N(C)C.O=C(O)C(F)(F)F
InChIKey: VEXNHQCXBOJPHZ-SJEIDVEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.57, ALogP 2.03, HBA 5, HBD 3, PSA 110.18, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GNOZDWDHPLGMKQ-GROCZICGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 665.83, ALogP 4.03, HBA 8, HBD 2, PSA 102.78, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZOZBVDSQICKVGV-OQCQQYJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 736.91, ALogP 3.54, HBA 9, HBD 3, PSA 131.88, QED 0.26
Compound (SMILES): COc1cccc2c1C1CCN(CCCCN3C(=O)C4C5C=CC(C6C=CC65)C4C3=O)CC1C2.Cl
InChIKey: OLDVXRRJEXBFCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 458.6, ALogP 3.66, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Br.CC(=O)Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: QUFPOECAFTUKNK-CMXBXVFLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Br.c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1
InChIKey: YXTONKPVAFEDBG-LIOBNPLQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 255.39, ALogP 4.03, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.CS(=O)(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: HRQUNVVBBDGWCJ-GRTNUQQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Br.CS(=O)(=O)c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: HRQUNVVBBDGWCJ-HLRBRJAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Br.CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: GPESYRGZLYHCAN-HLRBRJAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.COc1ccc2c(c1)[C@@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: GWELDBVOLKIWBE-HLRBRJAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.Oc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: UIANZIVMXUFQPN-GBNZRNLASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Oc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: ALFDXONUAOERSX-APTPAJQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: WSANWTPUYUTUMS-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.COc1cc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc(OC)c1OC
InChIKey: RRHMJMAHEBGHTD-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 339.44, ALogP 3.99, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): Br.COc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: GXWYWWSQZZRBGK-HLRBRJAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: NMTFVXWUQNYZCZ-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Clc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: VRXHSUPIAARAHI-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Clc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: IBQKWGNNXPLUGL-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Brc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: OIQYSJIRIJEILV-PHJLCXHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 328.25, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.Oc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: ALFDXONUAOERSX-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-GRTNUQQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-HLRBRJAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.Fc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(F)ccc32)cc1
InChIKey: RAYLKRBQIMAWAT-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 285.34, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: AQKWUHDDUJOIFD-IDVLALEDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.COc1cc2c(cc1OC)[C@@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: JGNHOXAUYJLPTL-APTPAJQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.c1ccc([C@H]2CN3CCC[C@H]3c3[nH]c4ccccc4c32)cc1
InChIKey: RDTGEPHDWZACIP-CLRXKPRGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 288.39, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): Br.Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@@H]21
InChIKey: XRODTFPDSBPXJT-RCPFAERMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 252.36, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): Br.Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Br.Nc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-APTPAJQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Br.O=[N+]([O-])c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: JTRHBASFAHQUOY-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 294.35, ALogP 3.88, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Br.c1ccc2c(c1)[C@@H](C1CCCCC1)CN1CCC[C@@H]21
InChIKey: QANFOWURPNOURX-URBRKQAFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 255.4, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-MOGJOVFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-IDVLALEDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1OC
InChIKey: RAXSRZNGWGREMZ-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.O[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: GNNWADGUBDTICK-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86