lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1
InChIKey: GMDXFYPWVIKBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha1 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 401.41, ALogP 3.3, HBA 8, HBD 0, PSA 83.02, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: LERGUDCLTSKXHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.42, ALogP 3.25, HBA 6, HBD 3, PSA 78.94, QED 0.64
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1C(F)(F)F
InChIKey: SWQIKTNOUZVUAP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 469.4, ALogP 4.32, HBA 8, HBD 0, PSA 83.02, QED 0.36
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: UPUORJMSYYQDHP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 607.78, ALogP 7.18, HBA 7, HBD 1, PSA 80.64, QED 0.16
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O.[Na+]
InChIKey: HFNPAWWSKBMHKA-SJEIDVEUSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 559.07, ALogP 3.68, HBA 6, HBD 3, PSA 138.09, QED 0.32
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(Br)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: IGUOOFVOEIWTLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 589.49, ALogP 3.48, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: BDLIUAXYTCOMLC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human motilin receptor transfected in HEK293 cells assessed as inhibition of motilin-induced intracellular calcium mobilization
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 720.07, ALogP 7.81, HBA 6, HBD 0, PSA 96.23, QED 0.11
Compound (SMILES): CCCCC12CCC(=O)C(C#N)=C1c1ccc(O)cc1C2
InChIKey: ZBWHGLHMTURFIN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.36, ALogP 3.76, HBA 3, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): CCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)cc1C2
InChIKey: ZMSBWTFEDUQTFL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.34, ALogP 4.8, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCCCC12CCC(=O)C(Cl)=C1c1ccc(O)cc1C2
InChIKey: KOLDTBGGITVAKN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.79, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: JLRMKUWMFIWDPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 578.59, ALogP 3.73, HBA 6, HBD 3, PSA 138.09, QED 0.31
Compound (SMILES): CC(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QXRBGZPRHSVDQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.55, ALogP 5.8, HBA 3, HBD 1, PSA 73.2, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QOFNRTNRFZKIPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 523.61, ALogP 5.22, HBA 4, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: FXPSNKCZSFCFHN-QNIGDANOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.44, ALogP 1.22, HBA 4, HBD 4, PSA 82.62, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: GZIVCJGQZJKYPM-QXNCEATASA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.47, ALogP 1.61, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): Clc1ccc2nc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cn2n1
InChIKey: YJBGSZUYOGPUMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.71, ALogP 4.01, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1cc(F)cc(F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: KULCUMUGLWUBMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.65, ALogP 6.31, HBA 4, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): COCC(C)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: MXVGTUIMFVMYEF-WBPHRXDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 551.52, ALogP 2.24, HBA 7, HBD 3, PSA 112.82, QED 0.37
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCCc2ccccc2F)CC1
InChIKey: OYRLFHXCEIGTDC-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 601.55, ALogP 3.58, HBA 6, HBD 3, PSA 103.59, QED 0.27
Compound (SMILES): COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: NOPGXMCLYVZPNC-HHHXNRCGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 613.59, ALogP 3.45, HBA 7, HBD 3, PSA 112.82, QED 0.25
Compound (SMILES): COCC(C)NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: UFKDSHIVOLCAJT-JKSFWZLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 550.53, ALogP 2.84, HBA 6, HBD 3, PSA 99.93, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: LQJDHAFALWAPFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 531.08, ALogP 6.48, HBA 4, HBD 2, PSA 68.16, QED 0.37
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3c(Cl)cccc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: DSGYPOICSLLFBT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 579.49, ALogP 4.02, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cc(F)cc(F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: TZSWCNIVVBIBKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 546.58, ALogP 2.99, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): Cc1cccc2[nH]c(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc12
InChIKey: YHIQSBMZCOOPDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.72, ALogP 4.69, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1F
InChIKey: UZSODGXWZNTIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c(CCc2cnc(Nc3ccccn3)s2)c1
InChIKey: CMTFYUMOJRAUPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.46, ALogP 4.1, HBA 5, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1
InChIKey: JUNLOSOXNSBSNV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: NEPIZAVYXKHUCD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2)n1
InChIKey: DGNOULWVJGOOFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): O=C(Nc1ccccn1)c1ccccc1
InChIKey: LZIJKEIPCFEOLH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 95390 nM (pChEMBL 4.019999980926514)
Descriptors: MW 198.22, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(OS(C)(=O)=O)c2)n1
InChIKey: AXBUQPVHUPDNOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 83570 nM (pChEMBL 4.079999923706055)
Descriptors: MW 306.34, ALogP 1.98, HBA 5, HBD 1, PSA 85.36, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(I)c2)n1
InChIKey: YFGDUEHHLUXXKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 338.15, ALogP 3.25, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCCC12CCC(=O)C(I)=C1c1ccc(O)cc1C2
InChIKey: ZYWZOCDNBFHAAB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.24, ALogP 4.63, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C1CCC2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br
InChIKey: UGDLUQNHBYZYAF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.23, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C1CCC2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1
InChIKey: JXQAALOVLGEHOV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.39, ALogP 4.75, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Oc1nc2ccc(N[C@H](COc3cncc(-c4ccc5nc(O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1
InChIKey: DDHMMBZOYYQHFK-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 533.54, ALogP 6.03, HBA 9, HBD 4, PSA 142.46, QED 0.18
Compound (SMILES): CCOC(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: DKWJUJXHOLOFIS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.58, ALogP 6.41, HBA 4, HBD 1, PSA 82.43, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: SCZZUILIZZEKFJ-YTZNMQJJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.63, ALogP 2.28, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(C)=O)C2=O)CC1
InChIKey: UOTUILWLEHXIMY-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.47, ALogP 0.47, HBA 6, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: UTDMZFXOTRMGDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 5.76, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): CC(CO)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1C
InChIKey: RONXLXXIACZMJU-QPFKGPCDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 551.52, ALogP 1.97, HBA 7, HBD 4, PSA 123.82, QED 0.34
Compound (SMILES): CC(C)(CO)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: COOGJODHRJNYQU-JOCHJYFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 551.52, ALogP 1.97, HBA 7, HBD 4, PSA 123.82, QED 0.34
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCCc2cccs2)CC1
InChIKey: IUNCGAFNDHPKCJ-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 589.59, ALogP 3.51, HBA 7, HBD 3, PSA 103.59, QED 0.28
Compound (SMILES): COCC(C)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)=O)CC1
InChIKey: PAFDMNYNFIUKPB-IRCUZVAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.48, ALogP 2.91, HBA 6, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DKFCPXITENXQLV-JQYKHWSXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.73, ALogP 3.92, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4cc(F)cc(F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: ZLWGIZOKJOVYDM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.62, ALogP 5.97, HBA 4, HBD 2, PSA 68.16, QED 0.41
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: IUSRDUUOEWJJRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 579.49, ALogP 4.02, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): CC(C)(Cc1ccc[nH]1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: GXGSIDYYBHMTRW-IHOKFDBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GSK3 phosphorylation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 519.65, ALogP 5.81, HBA 4, HBD 4, PSA 108.82, QED 0.2
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(OC)c2)CC1
InChIKey: LOKAYLGXGZCBJB-JGCGQSQUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 626.84, ALogP 4.58, HBA 7, HBD 0, PSA 101.06, QED 0.29
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O.[Na+]
InChIKey: DWCDVCAEXHFPPP-SJEIDVEUSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 671.52, ALogP 4.81, HBA 6, HBD 3, PSA 138.09, QED 0.26
Compound (SMILES): O=C(NC1CCCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: YOZDMQXHRFUDKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.51, ALogP 4.71, HBA 6, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(Cl)c1
InChIKey: VNSQMHJPVJKTNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3ccccc23)n1
InChIKey: YWBQGTAROKCSLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 62760 nM (pChEMBL 4.199999809265137)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C#N)c2)n1
InChIKey: HRIDAJBBAATPGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 237.26, ALogP 2.51, HBA 3, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Br)c2)n1
InChIKey: BOCBDQIZNZCOPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cccc(Cl)c1
InChIKey: FCJWDXAXERKUEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1
InChIKey: MKMFGXFLVGUOEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): Oc1nc2ccc(N[C@H](COc3cncc(-c4ccc5nc(O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1
InChIKey: WRAHVKOQCMZRLZ-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 565.68, ALogP 6.96, HBA 9, HBD 4, PSA 116.18, QED 0.16
Compound (SMILES): CCN(CC)C(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: KCWTVVCWJVMQLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 544.65, ALogP 6.72, HBA 3, HBD 1, PSA 76.44, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1
InChIKey: UQYZSIUSANRXGT-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.56, ALogP 1.64, HBA 6, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CC(C)C[C@@H](C#N)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: CZLFDTRTYWDKOE-HOCLYGCPSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 2.18, HBA 4, HBD 2, PSA 99.06, QED 0.73
Compound (SMILES): CCC(COC)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: ILWFUIUOMLYTBV-SYIFMXBLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.55, ALogP 2.63, HBA 7, HBD 3, PSA 112.82, QED 0.34
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(CO)CO)CC1
InChIKey: VWEANHVCEUQGDN-JOCHJYFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.49, ALogP 0.56, HBA 8, HBD 5, PSA 144.05, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1
InChIKey: HOPXAELUCJTOFM-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.64, ALogP 2.81, HBA 6, HBD 1, PSA 82.19, QED 0.43
Compound (SMILES): COc1ccccc1CCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: JSKHOFVHGKKMTP-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 612.6, ALogP 4.06, HBA 6, HBD 3, PSA 99.93, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2CCCCC2)CC1
InChIKey: JVHMDHHJHBRPMS-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.65, ALogP 1.65, HBA 6, HBD 3, PSA 117, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H](CC(N)=O)NC(=O)CC2CC3CCC2C3)CC1
InChIKey: CODHTZZAWUWVCK-JVLTXYAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.68, ALogP 1.9, HBA 6, HBD 3, PSA 117, QED 0.35
Compound (SMILES): CC[C@H](C)Oc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C#N
InChIKey: SSWBUZXDOZQJGX-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.45, ALogP 4.78, HBA 6, HBD 1, PSA 109.24, QED 0.57
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: NSQSQIVTSSJRCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.49, ALogP 4.02, HBA 6, HBD 3, PSA 138.09, QED 0.3
Compound (SMILES): CC(C)(CC1CCCN1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: CREAHOIFFJGQJC-YVEZCHAMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 523.68, ALogP 5.38, HBA 5, HBD 4, PSA 105.06, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)[N-]1.[Na+]
InChIKey: DJBQJJYRBCDXEO-GYFCLUQUSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.59, ALogP 2.86, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): COc1cccc(C(=O)N(Cc2cccc(Cl)c2)C2CCCC(CN(C(=O)Nc3ccccc3)c3cccc(OCCN4CCOCC4)c3)C2)c1
InChIKey: ZFKKQNZVKREWGF-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 711.3, ALogP 8, HBA 6, HBD 1, PSA 83.58, QED 0.15
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2[N+](=O)[O-])c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: CKSQSWVWYANPQV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.69, ALogP 6.5, HBA 9, HBD 0, PSA 103.91, QED 0.1
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: VOAWRHMVGZZBPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.51, ALogP 4.96, HBA 6, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(NC(=O)c4ccccc4)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: HFFPENASSUYKKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 641.79, ALogP 7.84, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2sc(-c3ccc(NC(=O)NC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: IIOJPEKGTYQKJM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 612.73, ALogP 6.48, HBA 7, HBD 2, PSA 92.67, QED 0.18
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RYJLIOLMXOYQJJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.81, ALogP 8.23, HBA 7, HBD 2, PSA 92.67, QED 0.14
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(N(C)C(=O)NC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: NSSJCYGGRMNCTP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.76, ALogP 6.36, HBA 7, HBD 1, PSA 83.88, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1)N(CC1CCCC(N(Cc2ccccc2)C(=O)CCc2ccccc2)C1)c1cccc(OCCN2CCOCC2)c1
InChIKey: RXZODQSLCIFTMK-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 674.89, ALogP 7.66, HBA 5, HBD 1, PSA 74.35, QED 0.15
Compound (SMILES): O=C1C=C2c3ccc(O)cc3CC2CC1
InChIKey: TVWXDDLDMKKZJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 200.24, ALogP 2.31, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: ULUAXMXCRVOEKK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 214.26, ALogP 2.7, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: NNOSFPNZQSGPEI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 228.29, ALogP 3.09, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)n1
InChIKey: OHGXYZSTKMBCFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 56970 nM (pChEMBL 4.239999771118164)
Descriptors: MW 304.35, ALogP 4.43, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: VJUULGBCMPKDCG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 293.16, ALogP 3.42, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: HERJSFUZJZWWSX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 307.19, ALogP 3.81, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: ANFVQBDHMFHTNG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 580.7, ALogP 5.84, HBA 4, HBD 1, PSA 93.51, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZCNMYWFYOSEHOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 5.46, HBA 4, HBD 1, PSA 76.22, QED 0.67
Compound (SMILES): CCC(CO)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: FDOBOLWGMHAYGX-JFGZAKSSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.52, ALogP 1.97, HBA 7, HBD 4, PSA 123.82, QED 0.32
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCCO)CC1
InChIKey: UTCZWFMPHRULRN-OAQYLSRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 523.47, ALogP 1.2, HBA 7, HBD 4, PSA 123.82, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)CC2CC3CCC2C3)CC1
InChIKey: OZSPQIYMNXAPKP-RIFKOICESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.68, ALogP 3.06, HBA 6, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: OAXYCEUSIUEZRW-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.66, ALogP 3.28, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): CC(C)(Cc1ccc(Cl)cc1Cl)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: CVPHPXWFTJMIJZ-HKIGIVDHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 599.56, ALogP 7.79, HBA 4, HBD 3, PSA 93.03, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: VDXRQLKUIDYFID-LYUBNGADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.65, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCCF)c(C#N)c2)s1
InChIKey: XBSCAVGNNOPCEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 411.46, ALogP 4.42, HBA 6, HBD 1, PSA 96.1, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C(F)(F)F)c(C#N)c2)n1
InChIKey: OAASHPFCLSUXGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 445.4, ALogP 4.93, HBA 6, HBD 1, PSA 109.24, QED 0.55
Compound (SMILES): CC(C)(CC1CC1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: IRPYMAQUPRZZML-QASNXKAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.64, ALogP 6.04, HBA 4, HBD 3, PSA 93.03, QED 0.26
Compound (SMILES): Cn1cccc1CC(C)(C)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: NHDYXZJYFQTNSS-ACXKHFGCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 533.68, ALogP 5.82, HBA 5, HBD 3, PSA 97.96, QED 0.22
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(C)c2c1=O
InChIKey: WIRZPBIHVGHYQU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 5.28, HBA 7, HBD 0, PSA 66.76, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIKey: SCXSQUUTGCWHFU-WJOKGBTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIKey: QZVKMTXFSIOGOY-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 664.81, ALogP 5.59, HBA 6, HBD 0, PSA 91.83, QED 0.27
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)c(F)c(F)c2)CC1
InChIKey: KAKJJTGEJYQYHN-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 650.79, ALogP 4.99, HBA 6, HBD 0, PSA 91.83, QED 0.27
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2F)CC1
InChIKey: BFJINXQZQCVHLS-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2c(F)cccc2F)CC1
InChIKey: UKLYIBLRWMCLRI-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc4cc(Cl)ccc4[nH]3)cc2F)S(=O)(=O)[N-]1.[Na+]
InChIKey: CFBWOQQIVJFSSV-GYFCLUQUSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 631.03, ALogP 4.53, HBA 6, HBD 3, PSA 138.09, QED 0.26
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(CC)Cc3ccccc3)c2c1=O
InChIKey: CFLDETIROACOKJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.75, ALogP 6.99, HBA 8, HBD 0, PSA 70, QED 0.14
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O.[Na+]
InChIKey: RBMPKEPGBTZDSR-SJEIDVEUSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)N(CC1CCCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
InChIKey: IFLWLFWRVQTDET-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 688.1, ALogP 7.39, HBA 5, HBD 1, PSA 74.35, QED 0.21
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3cccc(OC)c3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: XWWMPQGGRACXKP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.7, ALogP 6.6, HBA 7, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): CCCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: RPPGVDYXUYGNDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.32, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: KRTJIJLMNMEDGS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 256.34, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)N(CC1=C[C@@](Cc2ccccc2)(NC(=O)C(Cl)(Cl)Cl)CC1)c1cccc(OCCN2CCOCC2)c1
InChIKey: DPBURRXPRULCQN-MGBGTMOVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 672.05, ALogP 6.62, HBA 5, HBD 2, PSA 83.14, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)N(CC1=C[C@@](Cc2cccc(Cl)c2)(NC(=O)C(Cl)(Cl)Cl)CC1)c1cccc(OCCN2CCOCC2)c1
InChIKey: SCTWKOCUOZVWKT-MGBGTMOVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 706.5, ALogP 7.28, HBA 5, HBD 2, PSA 83.14, QED 0.16
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)C1CCCC(CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human motilin receptor transfected in HEK293 cells assessed as inhibition of motilin-induced intracellular calcium mobilization
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)C1CCCC(CN(C(=O)Nc2ccc(F)cc2)c2cccc(OCCN3CCOCC3)c2)C1
InChIKey: YHJMQEBMDVYYBG-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 644.83, ALogP 7.21, HBA 5, HBD 1, PSA 74.35, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)[C@@H]1CCC[C@H](CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-BZKUTMRRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human motilin receptor transfected in HEK293 cells assessed as inhibition of motilin-induced intracellular calcium mobilization
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): CCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: HQYHRFRBTGQEHX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 321.21, ALogP 4.2, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCCC12CCC(=O)C(CC)=C1c1ccc(O)cc1C2
InChIKey: PTVKBLDWCYGFJC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.4, ALogP 4.65, HBA 2, HBD 1, PSA 37.3, QED 0.87