lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: NZPSTYAGNIOCBZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.85, ALogP 3.29, HBA 5, HBD 2, PSA 110.5, QED 0.71
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: ULBJHVVCMCYIST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.88, ALogP 3.2, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc2ccccc2c1
InChIKey: CRHUKUIICKDJBR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: COFPYVCKURUCND-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1
InChIKey: QMXFZMPBYFJYLO-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.43, ALogP 2.67, HBA 4, HBD 2, PSA 70.13, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: LPIPUHBDLDDLRV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.79, ALogP 3.81, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#N
InChIKey: WZTGXCZSRLRAEO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 2.44, HBA 7, HBD 2, PSA 120.07, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(C)(=O)=O
InChIKey: OUQUOVKPHMOXRY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.42, ALogP 1.97, HBA 8, HBD 2, PSA 130.42, QED 0.83
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=O
InChIKey: QRFLXLOCJNJKEJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.35, ALogP 1.66, HBA 7, HBD 3, PSA 139.37, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)O
InChIKey: UMZMQINYOLOMAX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 318.33, ALogP 2.26, HBA 7, HBD 3, PSA 133.58, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ncc[nH]1
InChIKey: BMGSNGSJUJYWRK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.39, ALogP 2.96, HBA 7, HBD 3, PSA 124.96, QED 0.65
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C1=NCCN1
InChIKey: PWQUCJDPDCDFOZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.92, HBA 8, HBD 3, PSA 120.67, QED 0.76
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: UCHDSAXDODCWNW-SXGWCWSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.74, ALogP 3.63, HBA 4, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: VRKCLIARHIPPNE-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: FCXRCRRPFVTAPG-SXGWCWSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 332.74, ALogP 3.63, HBA 4, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1OCc1ccccc1
InChIKey: JXKICJGRKUURQN-GDNBJRDFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: YNSCIWCSWTUTPD-DHDCSXOGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.74, ALogP 3.63, HBA 4, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NCc2ccccc2)c1
InChIKey: ASIWCVUPDPRPDL-YBEGLDIGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.31, ALogP 3.01, HBA 4, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1
InChIKey: KXBNLKGEYKHKAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.31, ALogP 3.25, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2cc(F)ccc2Oc2ccc(F)cc21
InChIKey: RTSSPLSVQMNXCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.27, ALogP 4.85, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CC1COCC(C)C1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: SWBZFFOHVHXOKJ-HHKFEHLDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.55, ALogP 5.8, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C)n2)ccc1O
InChIKey: FFBTZOAEBAETTQ-KBXRYBNXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 4.19, HBA 6, HBD 2, PSA 76.74, QED 0.67
Compound (SMILES): Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1
InChIKey: PVFARRTWKHNJLR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.61, ALogP 4.89, HBA 5, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1
InChIKey: QIQFPEHDBGCHHZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: CMKDKQAMZWVGKC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.64, ALogP 5.2, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: TZIIZUMIJNUKJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.85, ALogP 3.12, HBA 5, HBD 3, PSA 124.01, QED 0.58
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: IWUARVFFASOWHD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 522.93, ALogP 3.52, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JOGPAHVMRGIBSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.9, ALogP 3.43, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1cc(=O)n(C)c2c3c(ccc12)OCO3
InChIKey: DPXXJCMMMXZVSW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 233.22, ALogP 1.28, HBA 5, HBD 0, PSA 49.69, QED 0.74
Compound (SMILES): Cc1cc(=O)[nH]c2c3c(ccc12)OCO3
InChIKey: XCKXJOHJSMHNFE-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 203.2, ALogP 1.57, HBA 3, HBD 1, PSA 51.32, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C)c2c3c(ccc12)OCO3
InChIKey: FEMZVADPTYXZIF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 217.22, ALogP 1.58, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1
InChIKey: AVJLSXGOQNVYRT-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  76 nM (pChEMBL 7.11899995803833)
Descriptors: MW 461.34, ALogP 3.3, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: QRQOZMAZJKRVIF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1
InChIKey: WCCRPCLBWZNRNV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 418.42, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-KRWDZBQOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nnn[nH]1
InChIKey: XRCWMLVPRKTAQG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 342.36, ALogP 1.75, HBA 9, HBD 3, PSA 150.74, QED 0.63
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NCc2ccc(Cl)cc2)c1
InChIKey: ROUGYGWUYPVREL-SXGWCWSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.75, ALogP 3.66, HBA 4, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2cc(F)ccc21
InChIKey: GJCXNHCXDLHETA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2c(F)cccc21
InChIKey: LPLUZKBFQYNESD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2cccc(F)c2Oc2c(F)cccc21
InChIKey: LUQUKBPLHLOGJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.27, ALogP 4.85, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: PVTIQVJHZDSETN-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 512.4, ALogP 4.52, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: DDGVRFAFSCAHHH-KQQUZDAGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 386.4, ALogP 3.43, HBA 7, HBD 2, PSA 94.45, QED 0.67
Compound (SMILES): CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C
InChIKey: FMNZDRBPLCTEMZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: IDBJLYFVNIELJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): COc1cccc2c(C)cc(=O)n(C)c12
InChIKey: NCNFIHNRVBJRPR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 203.24, ALogP 1.86, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(=O)[nH]c2c1OC
InChIKey: VRKCWQSMWSQKFK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 219.24, ALogP 1.85, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): COc1ccc2c(C)cc(=O)n(C)c2c1OC
InChIKey: DHJBSOKLGMWDBA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1cc(OC)c2[nH]c(=O)cc(C)c2c1
InChIKey: TZVDVDRNKWYRNO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 219.24, ALogP 1.85, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(c1)c(C)cc(=O)n2C
InChIKey: BYYQQWLTZFBHIQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccc(OC)c2c(C)cc(=O)[nH]c12
InChIKey: BUHDAIGNGIXQJO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 219.24, ALogP 1.85, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: HVPKELASWXWVPG-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: RDZPSOBGMONWPN-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIKey: XJRPOXWRHJABGE-ZDUSSCGKSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.45, ALogP 3.2, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: YTIFTWQMOWHWAZ-KRWDZBQOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccccc2Oc2c(F)cccc21
InChIKey: YZKXRUFKGGBNGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccccc2Oc2ccc(F)cc21
InChIKey: DMOMHABJGPEXOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1ncco1)C1c2cc(F)ccc2Oc2ccc(F)cc21
InChIKey: BUUDEVOKMZHHDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.27, ALogP 3.83, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccccc2Oc2ccccc21
InChIKey: UYFCZMCSHUMDIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2cccc(F)c2Oc2c(F)cccc21
InChIKey: CGHJVPSVHIGQSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in CHO cells assessed as reversal of glutamate-activated K+ currents by electrophysiology
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.27, ALogP 4.85, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1
InChIKey: AWFVUZFXTNVVQX-DZUANBCISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: QRIYSXNSZBAVNJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.22, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: RGRNAQFSIRFIOV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.19, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: ZYCWQNVKHFOQLR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.67, ALogP 5.76, HBA 5, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): Cc1c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)ncn1C(C)C
InChIKey: DOKPAHISNBPOMF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.67, ALogP 5.94, HBA 5, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): CCCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: PHERMJLGZFYQCH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.69, ALogP 6.15, HBA 5, HBD 1, PSA 52.98, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1c(C)cc(=O)n2C
InChIKey: FTGZPMFPUDKJBX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC
InChIKey: JAKHLWMOJRMVRW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 1, PSA 60.55, QED 0.9
Compound (SMILES): COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC
InChIKey: QKOJIFYKROBOKN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 263.29, ALogP 1.87, HBA 5, HBD 0, PSA 49.69, QED 0.85
Compound (SMILES): COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC
InChIKey: YRUICGVVPDTGCH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 1, PSA 60.55, QED 0.9
Compound (SMILES): COc1cc(OC)c2c(c(C)cc(=O)n2C)c1OC
InChIKey: PJUNWPXRLZUYPB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 263.29, ALogP 1.87, HBA 5, HBD 0, PSA 49.69, QED 0.85
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: FFHSXQLIDDMORH-FFZOFVMBSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: CLNFTEPUMFHWEW-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: JXQVDGTUPQYPNH-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: HWADTVICUCSBRJ-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)c(F)c2)cc1
InChIKey: DDSVEFMFCAHZEM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.61, ALogP 6.49, HBA 2, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1ccc(N(C(=O)N(C)CCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)c(F)c2)cc1
InChIKey: PVFBWXXUVZTKAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 503.64, ALogP 6.83, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): Cc1ccc(N(C(=O)N(C)CCCN2CCC3(CC2)OCc2ccccc23)c2ccc(F)c(F)c2)cc1
InChIKey: KVXGDBDRJBDLPL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.61, ALogP 6.37, HBA 3, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)N(c1ccccc1)c1ccc(F)c(F)c1
InChIKey: SQORIUUNRIGPKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.58, ALogP 6.07, HBA 3, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1
InChIKey: SUQKMDURKUPPHL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 6.5
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.39, ALogP 3.29, HBA 6, HBD 2, PSA 116.3, QED 0.49
Compound (SMILES): COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2cn(C)c(N)n2)cc1
InChIKey: LWIYEMOOCOORBX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by sAPP_NF cell based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.42, ALogP 3.3, HBA 7, HBD 1, PSA 105.44, QED 0.5
Compound (SMILES): CC(C)c1onc(COc2c(F)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: UGWKNILJZSXUDF-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 556.42, ALogP 8.27, HBA 5, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): CC(C)c1onc(COc2c(F)cccc2F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CZCGWZPRRHCUID-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 539.96, ALogP 7.76, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CC(C)c1onc(COc2cccc(Cl)c2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FIQHCMIUHTZZMW-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YDRKVBLMJSALNA-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.16, ALogP -2.55, HBA 9, HBD 6, PSA 208.61, QED 0.29
Compound (SMILES): CCN(CC)C(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)s2)C(=O)O)CC1
InChIKey: KHZOOCSTBFXVQU-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 509.65, ALogP 3.33, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)C)CC3)s2)cc1
InChIKey: JTLSDSKNFBJVAB-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 480.61, ALogP 3.05, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)(C)C)CC3)s2)cc1
InChIKey: GJYPNXKSSHMLOC-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.66, ALogP 3.83, HBA 6, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)CC(C)(C)C)CC3)s2)cc1
InChIKey: SDGZTDQOUHNIEB-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 522.69, ALogP 4.22, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: SKCKAXNJSSPUAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by noncompetitive binding assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.35, ALogP 1.83, HBA 5, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): NC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: UXTATQQIFBDWOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by noncompetitive binding assay
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.36, ALogP 1.23, HBA 5, HBD 1, PSA 66.87, QED 0.79
Compound (SMILES): COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QUVRQVCYBQIILJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 465.56, ALogP 3.09, HBA 4, HBD 3, PSA 118.16, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IRBVXPDAKYXKMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 525.48, ALogP 3.77, HBA 3, HBD 3, PSA 108.93, QED 0.16
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O=c1[nH]c2c(F)cccc2cc1O
InChIKey: ITVNWQQOJXXTTI-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccccc1)c1ccc(F)c(F)c1
InChIKey: IOVSXXYNGKBAID-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.59, ALogP 5.47, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CCCC(CC)OC(=O)c1cc(CO)cc(C(=O)OC(CC)CCC)c1
InChIKey: ONMFJTSDBZIFTK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.48, ALogP 4.65, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): CCCCC(CC)OC(=O)c1cc(CO)cc(C(=O)OC(CC)CCCC)c1
InChIKey: ZBGSOGNHNSNOLN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.54, ALogP 5.43, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CC(C)c1onc(COc2ccc(Cl)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: KNFVNLARLPZRFW-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccccc1
InChIKey: BJGTVGVUQUXNMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 280.33, ALogP 4.02, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)ccc1-c1cccc(F)c1
InChIKey: HWFBQZCRRDGGMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.32, ALogP 4.16, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccc(F)cc1
InChIKey: YBKQCXGQEJFHSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 298.32, ALogP 4.16, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(F)cc3)c(C#N)c2)n1
InChIKey: PQSAUBAWBUVRJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc4ccccc34)c(C#N)c2)n1
InChIKey: YTBWQFAKJAKPCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.42, ALogP 5.33, HBA 3, HBD 1, PSA 65.78, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(C#N)c2)n1
InChIKey: PPYNQJKVTBNACU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.35, ALogP 3.58, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H](O)CF
InChIKey: AYNCKCVIBWBSLQ-NWDGAFQWSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.43, ALogP 0.35, HBA 6, HBD 1, PSA 104.22, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC1CO1
InChIKey: QXPRIMHKXWCGCU-UEWDXFNNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.45, ALogP 0.8, HBA 6, HBD 0, PSA 96.52, QED 0.5
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(O)CF
InChIKey: APKUVGMUIXJJAR-UEWDXFNNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCCCC4)CC3)s2)cc1
InChIKey: ZUANNEACDHFGLI-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.7, ALogP 4.36, HBA 6, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ncccc2Cl)c1-c1cccnc1
InChIKey: GZENXSQONSXYLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.88, ALogP 4.32, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Cc1c(CNC2CCCC2)nn(-c2ncccc2Cl)c1-c1ccc(Cl)nc1
InChIKey: DLZARUDZVNDGHQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.33, ALogP 4.98, HBA 5, HBD 1, PSA 55.63, QED 0.61