lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccccc1O
InChIKey: YBMQCDMBSMNXFV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cccc(O)c1
InChIKey: XAZAMOHNLKACFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1
InChIKey: FSMSZUNLYUQVHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O
InChIKey: WITAEUNDEUYITE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 325.32, ALogP 3.17, HBA 4, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1
InChIKey: CLWUZYSDEYCAAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.32, ALogP 3.18, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O
InChIKey: DLCICNMOMAGEKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 338.32, ALogP 2.26, HBA 4, HBD 2, PSA 118.57, QED 0.66
Compound (SMILES): O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1O
InChIKey: RXTZLSWWEIQVAU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.27, ALogP 2.45, HBA 5, HBD 2, PSA 101.16, QED 0.57
Compound (SMILES): COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1
InChIKey: MDGROKONWAYPDR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.3, ALogP 2.75, HBA 5, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1
InChIKey: XDCRYHZNXPVAOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 374.38, ALogP 2.11, HBA 6, HBD 2, PSA 127.1, QED 0.52
Compound (SMILES): O=C1NC2=C(CCc3ccccc32)CN1c1ccccc1O
InChIKey: PREDPAREFNPVGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 292.34, ALogP 3.28, HBA 2, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): COc1ccccc1N1CC2=C(NC1=O)c1ccccc1CC2
InChIKey: UBMDPTQGTKJWPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 306.37, ALogP 3.58, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O
InChIKey: QZRZHSZKIUYSBY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 337.34, ALogP 3.19, HBA 4, HBD 2, PSA 95.71, QED 0.65
Compound (SMILES): O=C1NC2=C(CCc3c2cccc3[N+](=O)[O-])CN1c1ccccc1O
InChIKey: RBTWKWYDDCNDFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.34, ALogP 3.19, HBA 4, HBD 2, PSA 95.71, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1O
InChIKey: GIXDBIGRSFKQSC-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.27, ALogP 2.95, HBA 4, HBD 2, PSA 92.47, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1
InChIKey: MUJURUQANSUIPS-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 2.95, HBA 4, HBD 2, PSA 92.47, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: MKLRJSBUIYHPQS-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: YHWNZULYVIQJRN-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO
InChIKey: KJIPCPDHJGWYJT-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.74, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(CO)c1
InChIKey: JZZUJIQNYCIWHI-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 298.3, ALogP 2.74, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1Br
InChIKey: ZDUVSNVINLBJKR-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.17, ALogP 4.01, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1I
InChIKey: PJXBVULGNJNOKJ-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 394.17, ALogP 3.85, HBA 3, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1
InChIKey: VVNVULOSTOJUBS-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.72, ALogP 3.9, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Br)c1
InChIKey: IJUDCZFDYQYUPE-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.17, ALogP 4.01, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1
InChIKey: KURJNCOICXKWIY-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.17, ALogP 3.85, HBA 3, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(CCc1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1
InChIKey: FMVNWFMRCLZZGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 396.18, ALogP 3.77, HBA 3, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: OUMFFBVIGPAQHW-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.3, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: UKJUIBKZHZGMPN-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.3, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC(C)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: YYSMEMBZFDSREP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.35, ALogP 4.37, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: VQDLEEGRGRCKOX-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.35, ALogP 4.37, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: DXUYJQWVHMAACO-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.38, ALogP 4.54, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: XKJPBUAOQLAOKE-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.38, ALogP 2.62, HBA 5, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MQVRGDZCYDEQML-YOICORKUSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 462.41, ALogP 0.06, HBA 11, HBD 6, PSA 179.28, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2cc(O)ccc21
InChIKey: JBQATDIMBVLPRB-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): Oc1cc(O)cc(-c2cc3ccc(O)c(O)c3o2)c1
InChIKey: VOEMDQMSOKXQNY-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 258.23, ALogP 2.92, HBA 5, HBD 4, PSA 94.06, QED 0.5
Compound (SMILES): Oc1cc(O)cc(-c2cc3cc(O)c(O)cc3o2)c1
InChIKey: FDARKUSEVNCTHK-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 258.23, ALogP 2.92, HBA 5, HBD 4, PSA 94.06, QED 0.5
Compound (SMILES): CC1(C)C=Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
InChIKey: KIUJXFHVPMFXEJ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 308.33, ALogP 4.7, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccc(Cl)cc4)c3C#N)C2)[nH]n1
InChIKey: QWDZZXBTYVQINQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 453.96, ALogP 4.57, HBA 5, HBD 2, PSA 101.88, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C(C)C)n[nH]2)C3)cc1
InChIKey: KTUODIAJCGIYJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in human embryonic kidney cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.54, ALogP 3.93, HBA 6, HBD 2, PSA 111.11, QED 0.61
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)[nH]n1
InChIKey: UJUZRMBAWBBJKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 405.53, ALogP 4.28, HBA 5, HBD 2, PSA 84.81, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)[nH]n1
InChIKey: ONWHHBPKKHKAJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.47, ALogP 3.46, HBA 5, HBD 2, PSA 84.81, QED 0.73
Compound (SMILES): N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccn[nH]1)C2
InChIKey: ZFYNAPKTLWTHBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.45, ALogP 3.15, HBA 5, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)[nH]n1
InChIKey: FSTOLTCZGBUNAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 395.46, ALogP 3.6, HBA 5, HBD 2, PSA 84.81, QED 0.71
Compound (SMILES): N#Cc1c(NCc2ccc(F)cc2)sc2c1CCN(C(=O)c1ccn[nH]1)C2
InChIKey: WUAGFWVSHPLBOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.44, ALogP 3.29, HBA 5, HBD 2, PSA 84.81, QED 0.73
Compound (SMILES): N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccccc1)C2
InChIKey: NJDUMSNDBSSLHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.48, ALogP 4.43, HBA 4, HBD 1, PSA 56.13, QED 0.74
Compound (SMILES): N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2
InChIKey: SKUYXOKSSJNXTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.47, ALogP 4.57, HBA 4, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1cnccc1F)C2
InChIKey: QEHVAUCFDVJQOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.46, ALogP 3.96, HBA 5, HBD 1, PSA 69.02, QED 0.73
Compound (SMILES): N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1cccc(F)c1)C2
InChIKey: NYARGDZLYTVVRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.47, ALogP 4.57, HBA 4, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)cc1
InChIKey: RZALQMVKYRKTCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 387.51, ALogP 4.74, HBA 4, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)c1
InChIKey: VSFGQRFAAFEAOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 387.51, ALogP 4.74, HBA 4, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): N#Cc1c(NCc2ccc(F)cc2)sc2c1CCN(C(=O)c1ccccc1)C2
InChIKey: BJGAJTMYBFSCLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 391.47, ALogP 4.57, HBA 4, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)cc1
InChIKey: NCVOTRXWVIDBOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in human embryonic kidney cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.5, ALogP 4.58, HBA 5, HBD 1, PSA 65.36, QED 0.66
Compound (SMILES): N#Cc1c(NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccccc1)C2
InChIKey: RXGSRPYQWZDBKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.47, ALogP 4.57, HBA 4, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): N#Cc1c(NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2
InChIKey: YQROZFHKSNZOEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.46, ALogP 4.71, HBA 4, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(sc(NCc4cccc(F)c4)c3C#N)C2)cc1
InChIKey: DOSZTWDMPVQLFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in human embryonic kidney cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 421.5, ALogP 4.58, HBA 5, HBD 1, PSA 65.36, QED 0.66
Compound (SMILES): COc1cccc(CNc2sc3c(c2C#N)CCN(C(=O)c2ccc(F)cc2)C3)c1
InChIKey: SGFWEBFPYCWAOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in human Chem-3 cells assessed as inhibition of L-glutamate-induced calcium release by calcium-5 reagent-based fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.5, ALogP 4.58, HBA 5, HBD 1, PSA 65.36, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(C)n1
InChIKey: KMWWBGAHUJGBDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.44, ALogP 3.68, HBA 6, HBD 1, PSA 82.45, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(CC)n1
InChIKey: KUEOZRJXPXGGPQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 385.46, ALogP 4.17, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: YNVZNNYDSSGETQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.51, ALogP 5.14, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: SBTIGFAQSZYTIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(OC)cc2)n1
InChIKey: XKBBLPZNCCDMCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.53, ALogP 5.15, HBA 7, HBD 1, PSA 91.68, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C)cc2)n1
InChIKey: QZWUZXRKUQRAMF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.54, ALogP 5.45, HBA 6, HBD 1, PSA 82.45, QED 0.51
Compound (SMILES): N#Cc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: ILFLTPHJLYDKRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 488.52, ALogP 3.17, HBA 8, HBD 2, PSA 122.05, QED 0.54
Compound (SMILES): Nc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JEVFHPJPDIVJFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.53, ALogP 2.88, HBA 8, HBD 3, PSA 124.28, QED 0.49
Compound (SMILES): CN(C)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: HYGNCGIVYDCLDT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 506.58, ALogP 3.37, HBA 8, HBD 2, PSA 101.5, QED 0.5
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(N7CCOCC7)nc56)(CC3)OC4)nc2N1
InChIKey: DLRCXWPQWVOEOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 11.46 nM (pChEMBL 7.940000057220459)
Descriptors: MW 548.62, ALogP 3.14, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): COc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC
InChIKey: RPDKYTLXISFZSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 13.91 nM (pChEMBL 7.860000133514404)
Descriptors: MW 523.57, ALogP 3.32, HBA 9, HBD 2, PSA 116.72, QED 0.46
Compound (SMILES): COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1F
InChIKey: XCSMKROOVVFXNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 511.53, ALogP 3.45, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: ZBAGPAIAXPURHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 507.57, ALogP 3.62, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): CCOc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: OZMIGRXTWZPPDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.59, ALogP 4.01, HBA 8, HBD 2, PSA 107.49, QED 0.46
Compound (SMILES): COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1C(F)(F)F
InChIKey: OKSOTUSSUOYWLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 561.54, ALogP 4.33, HBA 8, HBD 2, PSA 107.49, QED 0.41
Compound (SMILES): Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc12
InChIKey: RDBDMDKGHUCBKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 12.38 nM (pChEMBL 7.909999847412109)
Descriptors: MW 555.63, ALogP 3.01, HBA 9, HBD 2, PSA 132.4, QED 0.45
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1
InChIKey: CTNBGVIPBVIIHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 531.51, ALogP 4.32, HBA 7, HBD 2, PSA 98.26, QED 0.46
Compound (SMILES): CN(C)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1
InChIKey: UJYQLTKLVRBKCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 18.37 nM (pChEMBL 7.739999771118164)
Descriptors: MW 506.58, ALogP 3.37, HBA 8, HBD 2, PSA 101.5, QED 0.5
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(Cl)cnc56)(CC3)OC4)nc2N1
InChIKey: JFWFOFVSNIMPLO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 497.96, ALogP 3.95, HBA 7, HBD 2, PSA 98.26, QED 0.53
Compound (SMILES): N#Cc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JIQBBLTUYJYCFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 495.54, ALogP 2.9, HBA 9, HBD 2, PSA 145.84, QED 0.53
Compound (SMILES): COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1Cl
InChIKey: BMSCZCBEBYCRCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 509.99, ALogP 3.82, HBA 8, HBD 2, PSA 107.49, QED 0.49
Compound (SMILES): COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC
InChIKey: OKIMEEMHLQZYPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.58, ALogP 3.18, HBA 9, HBD 2, PSA 116.72, QED 0.48
Compound (SMILES): COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F
InChIKey: NACWNTSDETVYGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.54, ALogP 3.31, HBA 8, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N
InChIKey: JJAVZBMRFRBWDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 500.56, ALogP 3.04, HBA 9, HBD 2, PSA 131.28, QED 0.5
Compound (SMILES): COc1cc(C)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: GRSZSNHZRCZJJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.58, ALogP 3.48, HBA 8, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COc1cc(OC)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UTLHZBPHIKAJMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 505.58, ALogP 3.18, HBA 9, HBD 2, PSA 116.72, QED 0.48
Compound (SMILES): COc1cc(CCC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)c2nc(OC)ccc2n1
InChIKey: VXWNCQDVTWJQBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 505.58, ALogP 3.18, HBA 9, HBD 2, PSA 116.72, QED 0.48
Compound (SMILES): Cc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N
InChIKey: NGNXHJDLPHMLFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 484.56, ALogP 3.34, HBA 8, HBD 2, PSA 122.05, QED 0.55
Compound (SMILES): COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C#N
InChIKey: BFVYILGFEODFHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 500.56, ALogP 3.04, HBA 9, HBD 2, PSA 131.28, QED 0.5
Compound (SMILES): COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C(=O)O
InChIKey: YUGWXMFOVWSSAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 13.09 nM (pChEMBL 7.880000114440918)
Descriptors: MW 519.56, ALogP 2.87, HBA 9, HBD 3, PSA 144.79, QED 0.41
Compound (SMILES): Cc1cc(C#N)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12
InChIKey: DRSVXWHVRMRVHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 484.56, ALogP 3.34, HBA 8, HBD 2, PSA 122.05, QED 0.55
Compound (SMILES): Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12
InChIKey: PTFLGBBOPKLEKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 537.64, ALogP 2.87, HBA 9, HBD 2, PSA 132.4, QED 0.47
Compound (SMILES): CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C(F)(F)F
InChIKey: ZJDAPEQJSXHCSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.59, ALogP 4.24, HBA 8, HBD 2, PSA 101.5, QED 0.45
Compound (SMILES): CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F
InChIKey: VDRAVYVWNMRWRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 506.58, ALogP 3.37, HBA 8, HBD 2, PSA 101.5, QED 0.5
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5ccnc6ccc(C(F)(F)F)nc56)(CC3)OC4)nc2N1
InChIKey: KLQSQCOFPGFUBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 513.52, ALogP 4.18, HBA 7, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1
InChIKey: DUYSYYLKFVSLPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 513.52, ALogP 4.18, HBA 7, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): COc1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2c1
InChIKey: FSDVIKPFFCMUOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 15.62 nM (pChEMBL 7.809999942779541)
Descriptors: MW 475.55, ALogP 3.17, HBA 8, HBD 2, PSA 107.49, QED 0.54
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(Cl)cnc56)(CC3)OC4)nc2N1
InChIKey: KYYFTAYPKMYUQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.97, ALogP 3.81, HBA 7, HBD 2, PSA 98.26, QED 0.55
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(F)cnc56)(CC3)OC4)nc2N1
InChIKey: PBBOZWAACFELNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 16.75 nM (pChEMBL 7.78000020980835)
Descriptors: MW 463.51, ALogP 3.3, HBA 7, HBD 2, PSA 98.26, QED 0.58
Compound (SMILES): CCOC(=O)c1c(OC)cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12
InChIKey: LXYNMZQDPFEWFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 7.87 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.61, ALogP 3.35, HBA 10, HBD 2, PSA 133.79, QED 0.38
Compound (SMILES): COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: YKQPAFKXPJPWPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 516.56, ALogP 2.01, HBA 10, HBD 3, PSA 151.51, QED 0.43
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: WRIXTIYSFPZKDW-RCPFAERMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.88, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): Cl.N[C@@H](CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIKey: KWPLFMSQKKAPGU-HLRBRJAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 363.93, ALogP 3.33, HBA 3, HBD 2, PSA 58.36, QED 0.81
Compound (SMILES): Cl.N[C@H](Cc1ccccc1)CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: WVIXYSORLDWFSE-FDOHDBATSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.91, ALogP 2.99, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CC(=O)O.CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CKYPIXHUUHQLAR-ZOWNYOTGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.38, ALogP 0.99, HBA 3, HBD 3, PSA 99.28, QED 0.56