lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(C)Sc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: AWYRDIXOAGCTEJ-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 344.4, ALogP 2.48, HBA 8, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: NWZXYVJACIXMGP-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 353.26, ALogP 1.6, HBA 7, HBD 2, PSA 110.61, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C)NC(c1nc3ccccc3[nH]1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: ZBAKXUSBUVFSCH-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 386.5, ALogP 6.05, HBA 4, HBD 3, PSA 73.3, QED 0.48
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: YFCFRIAEFMJFQT-UHFFFAOYSA-N
Target: Cytochrome P450 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 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccco1
InChIKey: MCVOVYDTUNCKGF-UHFFFAOYSA-N
Target: Cytochrome P450 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 380.43, ALogP 3.53, HBA 7, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC
InChIKey: JOSBWSOBVSTYMY-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 436.55, ALogP 4.34, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(OC)n3)CC2)cc1
InChIKey: ZZGXAOTUQMPJSZ-UHFFFAOYSA-N
Target: Cytochrome P450 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 410.45, ALogP 3.1, HBA 8, HBD 1, PSA 75.64, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1
InChIKey: HHJFDZJWJXLUGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.43, ALogP 2.93, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21
InChIKey: NMHSTTMKOCKHGH-UHFFFAOYSA-N
Target: Cytochrome P450 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 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: TZORLBPKCJPTAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 414.43, ALogP 4.5, HBA 5, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC
InChIKey: CYKSIGMPZBAPCK-UHFFFAOYSA-N
Target: Cytochrome P450 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 398.46, ALogP 2.49, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)F)cc1OC
InChIKey: JKOXZCJQDBFWJU-UHFFFAOYSA-N
Target: Cytochrome P450 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 249.19, ALogP 2.2, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)CC(NC(=O)c1ccco1)c1ccc(OC)cc1
InChIKey: DURHPBLCMSOGFV-UHFFFAOYSA-N
Target: Cytochrome P450 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 317.34, ALogP 2.71, HBA 5, HBD 1, PSA 77.77, QED 0.79
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)NCc2cccnc2)cc1
InChIKey: YSZKDTKXVMUXPE-UHFFFAOYSA-N
Target: Cytochrome P450 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 323.4, ALogP 2.2, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cc1cccnc1NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O
InChIKey: XWWMQNAARGEOAT-UHFFFAOYSA-N
Target: Cytochrome P450 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 334.3, ALogP 2.64, HBA 4, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1
InChIKey: WVRQOQJSZFECDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.38, ALogP 1.18, HBA 6, HBD 1, PSA 88.07, QED 0.83
Compound (SMILES): C#CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: IDFWJCUNWVMQIL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 357.39, ALogP 3.17, HBA 7, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccnc1
InChIKey: ZSBLVYQWWDSOFT-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 284.24, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): COc1ccccc1CNCc1cccs1.Cl
InChIKey: ZTDFEMSHNAEUIP-UHFFFAOYSA-N
Target: Cytochrome P450 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 233.34, ALogP 3.05, HBA 3, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIKey: ZSARXPNXOGDPEU-UHFFFAOYSA-N
Target: Cytochrome P450 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 350.36, ALogP 1.77, HBA 8, HBD 1, PSA 116.36, QED 0.5
Compound (SMILES): CCCCOc1ccccc1N
InChIKey: IRTONKUCLPTRNS-UHFFFAOYSA-N
Target: Cytochrome P450 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 165.24, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.55
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O
InChIKey: XMBIVFRLLWPDKD-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 352.35, ALogP 1.6, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): O=P(Nc1c(Cl)cccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIKey: LHSNENPABAADRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.31, ALogP 5.67, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIKey: YAIXJKZQJNOCPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.87, ALogP 2.54, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIKey: MHCBUSUDRQEHLD-UHFFFAOYSA-N
Target: Cytochrome P450 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 412.51, ALogP 1.16, HBA 6, HBD 1, PSA 100.95, QED 0.78
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1Cl
InChIKey: SZTUFORWTYQBOD-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 492.99, ALogP 3.77, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): COCCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: SLQVVKYIMOJGIK-UHFFFAOYSA-N
Target: Cytochrome P450 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 324.81, ALogP 1.98, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccccc2)c1
InChIKey: QBZZWRQJLDAYOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 408.55, ALogP 3.46, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: FXXHEQMVWSTAOF-UHFFFAOYSA-N
Target: Cytochrome P450 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 325.37, ALogP 2.43, HBA 5, HBD 2, PSA 76.38, QED 0.73
Compound (SMILES): O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: ACNZBMHWJOTYOX-UHFFFAOYSA-N
Target: Cytochrome P450 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 344.22, ALogP 3.41, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1
InChIKey: BDJKSEUCSOEQEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.52, ALogP 4.2, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(COCC(F)(F)F)o1
InChIKey: HLZVOVNCWRHWSC-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 305.3, ALogP 3.42, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnccn1
InChIKey: XJTBRRODSMDDRP-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 247.69, ALogP 2.06, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1c(C)cccc1C
InChIKey: HGBIHQXJLCLKRM-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 305.31, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, 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 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 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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 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 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.26, 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 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 370.84, ALogP 3.62, HBA 4, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-n2cncn2)c(F)c1
InChIKey: KXDQCVZGWJKRMH-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 = 707.95 nM (pChEMBL 6.150000095367432)
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 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 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 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 443.48, ALogP 4.51, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)NCc1cccnc1
InChIKey: XIXWLMBUSDWEFD-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 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 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 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 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 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 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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 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 370.86, ALogP 2.87, HBA 4, HBD 2, PSA 88.41, QED 0.75
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: WHDBSPNUMGQOCF-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 421.45, ALogP 1.5, HBA 6, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2
InChIKey: GLTLJCTYZPHAOU-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 307.46, ALogP 2.33, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: NGEVBVBZRCYKHK-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 = 2238.72 nM (pChEMBL 5.650000095367432)
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 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 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 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 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 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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 338.33, ALogP 3.64, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)[nH]nc2n1
InChIKey: FGIWFQSFCNQKNJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 212.26, ALogP 2.37, HBA 3, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21
InChIKey: KNMWVEZKOYZTHO-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 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 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 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 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 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 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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.04, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: WZXNGVFPUDOXJP-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 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 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 = 891.25 nM (pChEMBL 6.050000190734863)
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 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 = 1258.93 nM (pChEMBL 5.900000095367432)
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 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 455.38, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OCC
InChIKey: QDURLYVSVSUTHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 2.93, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1
InChIKey: GDAVECVUNPFRFG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.31, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1C
InChIKey: LLAXYEMFDRGWOT-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 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 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 = 4466.84 nM (pChEMBL 5.349999904632568)
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 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 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 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 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2975.2 nM (pChEMBL 5.53000020980835)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
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 (unknown origin) assessed as inhibition of TCDD-induced luciferase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): C[C@H](c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-SSDOTTSWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human LOX5 using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured for 4 mins by spectrophotometry analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate after 2 to 6 mins in presence of NADPH by double reciprocal plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins 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): Br.CC(=O)Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: QUFPOECAFTUKNK-CMXBXVFLSA-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 = 15.6 nM (pChEMBL 7.809999942779541)
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: 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 = 37.9 nM (pChEMBL 7.420000076293945)
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: 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 = 29.2 nM (pChEMBL 7.539999961853027)
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: 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 = 44 nM (pChEMBL 7.360000133514404)
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: 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 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Oc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: UIANZIVMXUFQPN-GBNZRNLASA-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 = 451 nM (pChEMBL 6.349999904632568)
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: 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 = 624 nM (pChEMBL 6.210000038146973)
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: 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 = 1.5 nM (pChEMBL 8.819999694824219)
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: 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 = 100 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 3.99, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: NMTFVXWUQNYZCZ-CJRXIRLBSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
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: 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 = 4.8 nM (pChEMBL 8.319999694824219)
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: 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 = 7.3 nM (pChEMBL 8.140000343322754)
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: 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 = 5.5 nM (pChEMBL 8.260000228881836)
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: 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 = 24.6 nM (pChEMBL 7.610000133514404)
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: 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 = 1.7 nM (pChEMBL 8.770000457763672)
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: 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 = 18.3 nM (pChEMBL 7.739999771118164)
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: 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 = 4.4 nM (pChEMBL 8.359999656677246)
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: 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 = 124 nM (pChEMBL 6.909999847412109)
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: 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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74