lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: FZTWCIHSJDWTMS-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 447.54, ALogP 5.39, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: JEBJURUMASJIAQ-FYSMJZIKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1C(F)(F)F
InChIKey: ITAJXWHXKVYGCF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.41, ALogP 4.78, HBA 5, HBD 1, PSA 70.14, QED 0.51
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1Br
InChIKey: BWZJWBWWGBNPLH-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 25902.3 nM (pChEMBL 4.590000152587891)
Descriptors: MW 428.31, ALogP 4.53, HBA 5, HBD 1, PSA 70.14, QED 0.51
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(F)c3)n2)c1
InChIKey: ZPXXFZZRERWBBL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 536.52, ALogP 6.87, HBA 6, HBD 2, PSA 84.21, QED 0.24
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: NPCWIWWZAAGQHQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 576.56, ALogP 6.5, HBA 8, HBD 2, PSA 102.67, QED 0.23
Compound (SMILES): CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIKey: FIAQPPISVBLQLY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 605.65, ALogP 6.67, HBA 8, HBD 2, PSA 96.68, QED 0.18
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCOCC4)cc3)n2)c1
InChIKey: CBGHWZUASDJEQB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 631.69, ALogP 6.61, HBA 8, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): CN(C)C[C@H](O)COc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIKey: IUBAGEWAWOROKE-VWLOTQADSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 635.68, ALogP 6.03, HBA 9, HBD 3, PSA 116.91, QED 0.16
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)n2)c1
InChIKey: NVKNRLYOPWKSFW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 684.79, ALogP 8.19, HBA 8, HBD 2, PSA 90.69, QED 0.17
Compound (SMILES): COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: GYHFAWCGOCYIPE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 714.82, ALogP 8.2, HBA 9, HBD 2, PSA 99.92, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: ZAPNGIWMQBMSHT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 716.79, ALogP 7.04, HBA 10, HBD 2, PSA 109.15, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: RMAFRQFHWPJSJM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 700.79, ALogP 7.81, HBA 9, HBD 2, PSA 99.92, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: KTTFYLAOPGCPOV-HHHXNRCGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 718.78, ALogP 7.75, HBA 9, HBD 2, PSA 99.92, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: ZKRCASJJSTVLLH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 729.84, ALogP 6.96, HBA 10, HBD 2, PSA 103.16, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: BOJLJYRVWHJBLQ-MKPDMIMOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 744.85, ALogP 7.82, HBA 10, HBD 2, PSA 109.15, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: QORPEHDLGSODPU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 757.85, ALogP 6.87, HBA 10, HBD 2, PSA 120.23, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: HMXWMMRCKSDFCV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged insulin receptor expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 793.9, ALogP 6.29, HBA 11, HBD 2, PSA 137.3, QED 0.16
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: SKFDSQFYKXYVPS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged insulin receptor expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 821.95, ALogP 6.85, HBA 11, HBD 2, PSA 137.3, QED 0.14
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): NS(=O)(=O)Nc1nncs1
InChIKey: TXIIDPYBTNXTDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 180.21, ALogP -0.85, HBA 5, HBD 2, PSA 97.97, QED 0.62
Compound (SMILES): CCc1nnc(NS(N)(=O)=O)s1
InChIKey: HVRGNGCSIVHKLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 208.27, ALogP -0.28, HBA 5, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CC(C)(C)c1nnc(NS(N)(=O)=O)s1
InChIKey: JJBJNTIFYMQMKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 236.32, ALogP 0.45, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): NS(=O)(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: OACDKBCLUXHEPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 248.21, ALogP 0.17, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CSc1nnc(NS(N)(=O)=O)s1
InChIKey: AJEMPSSJQSOJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 226.31, ALogP -0.12, HBA 6, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): CCSc1nnc(NS(N)(=O)=O)s1
InChIKey: CHUOTDNKSODBJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 240.34, ALogP 0.27, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: AYAZOMSTWAJWHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 256.31, ALogP 0.82, HBA 5, HBD 2, PSA 97.97, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(NS(N)(=O)=O)s2)cc1
InChIKey: QSHUVOXSBUMLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 286.34, ALogP 0.83, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIKey: XGDKLKWSGQTMTH-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: XPIDIBFCJYTFNR-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.56, ALogP 5.78, HBA 3, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(CCCC(F)(F)F)C(=O)O)c(C)c1
InChIKey: LKYWLZDWXVGLMW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.53, ALogP 6.32, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCCCCC(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: OYKMUKPYVKVTGY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 475.59, ALogP 6.17, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): [Cl-].c1ccc([I+]c2ccccc2)cc1
InChIKey: RSJLWBUYLGJOBD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Inhibition of Saccharomyces cerevisiae DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.12, ALogP -0.18, HBA 0, HBD 0, PSA 0, QED 0.67
Compound (SMILES): COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: MFIHSKBTNZNJIK-RZTYQLBFSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.47, ALogP 3.8, HBA 7, HBD 0, PSA 64.61, QED 0.68
Compound (SMILES): COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1
InChIKey: CMNAOKMSNCWOHS-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 262.74, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.92
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: VSZGEYZPVJRSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.21, ALogP 1.58, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): CS(=O)(=O)c1nnc(NS(N)(=O)=O)s1
InChIKey: JWUGIVSQNVELBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 258.31, ALogP -1.44, HBA 7, HBD 2, PSA 132.11, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)C)C(=O)O)c(C)c1
InChIKey: YCAVDJDBHPHXEP-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.59, ALogP 6.03, HBA 3, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)c(C)c1
InChIKey: XBFMTTUCRNKMFV-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.62, ALogP 6.42, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: SAKQSQBEWSFYSX-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.53, ALogP 4.63, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC(C)C)C(=O)O)c(C)c1
InChIKey: QTDVWQHIDOETGM-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.56, ALogP 5.02, HBA 4, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
InChIKey: JSKUWFIZUALZLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 expressed in baculovirus infected in Trichoplusia ni cells using Biotin-Ahx-SFNDTLDFD as substrate in presence of ATP by TopCount scintillation proximity assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 477.46, ALogP 4.8, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): Fc1ccn(Cc2c(F)ccc3c2CC[C@H]3c2ncc[nH]2)n1
InChIKey: VOYHWWWCRUGXBB-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.31, ALogP 3.01, HBA 3, HBD 1, PSA 46.5, QED 0.81
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: YRKPZNQKOBPXHN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.75, ALogP 5.85, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CFKDWPLLCUHAFY-UNTBIKODSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.46, ALogP 2.44, HBA 4, HBD 2, PSA 103.94, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: MNUKWALOSWLURG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 99.43 nM (pChEMBL 7)
Descriptors: MW 464.44, ALogP 1.83, HBA 5, HBD 2, PSA 116.83, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c1
InChIKey: AXPIVZSOTIKADO-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COCC(C)(C)C)C(=O)O)c(C)c1
InChIKey: QVJHMRWWDUKACM-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 505.62, ALogP 5.65, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CCCCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: GQUSZXYYGWDYMM-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CO[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: ZOGQVDNJFFFWNX-HXOBKFHXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 463.53, ALogP 4.63, HBA 4, HBD 4, PSA 116.76, QED 0.41
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: WRWFZZDBIJLBIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.91, ALogP 4.44, HBA 7, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIKey: SOHWAVKOCSABIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 412.49, ALogP 5, HBA 4, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): CNc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIKey: LXDVOYNFTASCAC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 427.51, ALogP 4.74, HBA 5, HBD 3, PSA 106.91, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](CS(=O)(=O)O)C(C)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: YWMWRRNNRCIAAJ-WGPXQLEISA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 580.7, ALogP 0.37, HBA 7, HBD 5, PSA 187.84, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: PCZVRCIZMAPKOI-HMHHHFJXSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 502.66, ALogP 1.29, HBA 5, HBD 5, PSA 136.63, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: DIDDMMTUXXHTQR-FELOTHHLSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 488.63, ALogP 0.9, HBA 5, HBD 5, PSA 136.63, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)C)c(C)c1
InChIKey: PKRTXXSIBBFUMG-CLOONOSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: SIVVDUDKHBTSKI-CLOONOSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.62, ALogP 5.8, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC2CCC2)c(C)c1
InChIKey: VFXCDESXOOWVLU-BCHFMIIMSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.6, ALogP 5.55, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC2(C)CCCC2)c(C)c1
InChIKey: RIGBHLHCQZPKQJ-ZBLYBZFDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 531.65, ALogP 6.33, HBA 4, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1
InChIKey: DQFMVJVTSKUXRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.49, ALogP 5, HBA 4, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1
InChIKey: WDPUHMPVZBSBGB-LICLKQGHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 278.31, ALogP 3.09, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC1=O
InChIKey: ZWHILRBVKJAMNY-FELOTHHLSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 488.63, ALogP 0.9, HBA 5, HBD 5, PSA 136.63, QED 0.39
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: CXMBFUMTPNXCMT-HDHGSYJOSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 474.6, ALogP 0.51, HBA 5, HBD 5, PSA 136.63, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ZRUGSOVQAHAWHC-GSLJADNHSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.66, ALogP 2.32, HBA 4, HBD 4, PSA 116.4, QED 0.45
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OCc2ccccc2)c(C)c1
InChIKey: DYEXJFHQBKUQNA-MNNSJKJDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.63, ALogP 6.2, HBA 4, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: BEYABHAZRRWMOS-DGPALRBDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 553.66, ALogP 6.59, HBA 4, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](CC(C)C)OCc2ccccc2)c(C)c1
InChIKey: QJRLNLGIDHDESH-BHYZAODMSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 581.71, ALogP 7.22, HBA 4, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: LNKKBPHASIKCOF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.47, ALogP 4.39, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: RCODJHGOJWANAW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 4.26, HBA 3, HBD 0, PSA 53.33, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N(CC2CC2)CC2CCCO2)ccc1-c1ccccc1
InChIKey: HDBSZQAXQQMBHC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells by filtration binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 349.47, ALogP 4.69, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N(CC1CC1)CC1CCCO1
InChIKey: NMKOUMAHQJAWQP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.47, ALogP 4.69, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: UVESBJXBNNCHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.68, ALogP 5.75, HBA 9, HBD 2, PSA 126.8, QED 0.26
Compound (SMILES): Oc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QZAVQVPYZPNEQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.67, ALogP 5.88, HBA 9, HBD 2, PSA 121.01, QED 0.25
Compound (SMILES): Sc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QURASFLBSZXYIT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 107.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 595.74, ALogP 6.46, HBA 9, HBD 2, PSA 100.78, QED 0.21
Compound (SMILES): NC(=O)Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: YTZVNXUWNDRIBW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.71, ALogP 5.66, HBA 9, HBD 3, PSA 155.9, QED 0.21
Compound (SMILES): c1ccc(-c2cc3c(ccn4cnnc34)nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: CQWLALVPQNJOGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.67, ALogP 6.17, HBA 8, HBD 1, PSA 100.78, QED 0.26
Compound (SMILES): Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LTQUYIDRVVZZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.7, ALogP 6.48, HBA 8, HBD 1, PSA 100.78, QED 0.24
Compound (SMILES): ClCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LYZNFELLVFJDML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.14, ALogP 6.91, HBA 8, HBD 1, PSA 100.78, QED 0.2
Compound (SMILES): CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7n[nH]c(-c8ccccn8)n7)CC6)cc5)nc4ccn23)CC1
InChIKey: RZYIGEQNJODIFX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 376.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 675.84, ALogP 5.92, HBA 10, HBD 1, PSA 107.26, QED 0.21
Compound (SMILES): OCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: VAUFUYIXMLRDFA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 251.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 636.76, ALogP 5.25, HBA 10, HBD 3, PSA 133.04, QED 0.17
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12
InChIKey: SOQCDPYLBRSPBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 577.7, ALogP 6.29, HBA 9, HBD 1, PSA 103.05, QED 0.25
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1O
InChIKey: KKMLIJHOUUKCSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cncc(Cl)c1
InChIKey: BRXRKONANZSXNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.91, ALogP 5.35, HBA 4, HBD 2, PSA 94.88, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1
InChIKey: MBWXQGCBVPJPQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.93, ALogP 4.93, HBA 5, HBD 3, PSA 120.9, QED 0.51
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): CCCCCCCCC1SC(=O)NC1=O
InChIKey: ZCRBNUCQSVGDLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation of FFAR1 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.34, ALogP 3.09, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): N[C@@H](COC(c1cccc(F)c1)c1ccccc1OCc1ccccc1)C(=O)O
InChIKey: ADUSZEGHFWRTQS-AIBWNMTMSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.43, ALogP 3.92, HBA 4, HBD 2, PSA 81.78, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCC(C)=O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: SLNRKQPBCJPWHD-DVORCMKRSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 595.74, ALogP 2.29, HBA 7, HBD 3, PSA 138.84, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2ccccc2)nc1)N(CC1CC1)CC1CCCO1
InChIKey: FNSBTYOEDDWBCG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.44, ALogP 3.78, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccccc2)CC2CCCO2)ccc1-c1ccccc1
InChIKey: FARYFPAIAGOBBI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 385.51, ALogP 5.48, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(O)cc6)ccc45)nc23)CC1
InChIKey: IAHVSHNBRRKKBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CO)cc6)ccc45)nc23)CC1
InChIKey: XJMUQSPFRGDRSM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 438.54, ALogP 4.02, HBA 5, HBD 3, PSA 84.07, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)c(OC)c1
InChIKey: YWCPAMUOHSOOGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 4.54, HBA 6, HBD 2, PSA 82.3, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: NYQAYVWQCAKOAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 2, PSA 73.07, QED 0.43
Compound (SMILES): Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl
InChIKey: CJXUHPRULWSPBE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.25, ALogP 5.49, HBA 4, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1
InChIKey: BYCBVTAUYYXCCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 448.83, ALogP 5.15, HBA 4, HBD 3, PSA 97.11, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: FPXPIEZPAXSELW-RGNAGUPPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 294.31, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2nc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: OSHGZMBDFPBZOR-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.38, ALogP 0.26, HBA 7, HBD 1, PSA 121.14, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2cc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: VRWKGLVKDGJMNK-FXMYHANSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.39, ALogP 0.87, HBA 6, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: SLLYDFOFQIZYIB-FXMYHANSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 278.36, ALogP 0.23, HBA 4, HBD 1, PSA 90.43, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: BAVYYROUIZXLMI-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.4, ALogP 0.14, HBA 5, HBD 1, PSA 90.43, QED 0.8
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-MRDSYVANSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I](S)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)urea from human CCK1 receptor expressed in CHO cells by gamma spectrometry
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-BHHOHBANSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I](R)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1Hbenzo[e][1,4]diazepin-3-yl)urea from human CCK2 receptor expressed in CHO cells by gamma spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(I)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccccc3)c2)n1
InChIKey: KZKCURLGSBGETL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.38, ALogP 4.5, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccccc3F)c2)n1
InChIKey: ZOKMNKWAIQWAMT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.37, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1F
InChIKey: WITPTHRZRMCSGS-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1Cl
InChIKey: MSSKZLHARRXFKT-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIKey: WANXSJZUKXJLEY-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 216.11, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: OMPRMNLJCKYRLI-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 216.11, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cc1cc([C@H]2C[C@@H]2CN)ccc1F.Cl
InChIKey: OURNLOXGBUQXDQ-DHTOPLTISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 179.24, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1[C@H]1C[C@@H]1CN.Cl
InChIKey: OPJBTTOGYLUOHP-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 195.69, ALogP 2.71, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)c(Br)c1.Cl
InChIKey: MZHBKCSRGMUWGL-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 240.14, ALogP 2.82, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cc1cccc([C@H]2C[C@@H]2CN)c1C.Cl
InChIKey: MBQPQFSLQHVEHH-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 175.27, ALogP 2.37, HBA 1, HBD 1, PSA 26.02, QED 0.73