lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)ncc12
InChIKey: HANDMVMBRKPGGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OC
InChIKey: XPDZQQQJQXPBBO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.57, ALogP 5.31, HBA 6, HBD 2, PSA 92.37, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4cc(F)ccc34)c2cc1OC
InChIKey: NEWVPRAIGYZHJF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.56, ALogP 5.45, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c2cc1OC
InChIKey: IONZSURPPXELNI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.48, ALogP 4.8, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4c(F)cccc34)c2cc1OC
InChIKey: AWUXQHUKDCFMQB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.56, ALogP 5.45, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3c(C)cc4ccc(F)cc43)c2cc1OC
InChIKey: XXCYJMYHDLAATR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.56, ALogP 5.38, HBA 7, HBD 1, PSA 81.51, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3ccc4ccccc43)c2cc1OC
InChIKey: RJMAYRZVDYOGIG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.54, ALogP 4.93, HBA 7, HBD 1, PSA 81.51, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c[nH]c4ccccc34)c2cc1OC
InChIKey: ATJJFEIBMCHMAP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.54, ALogP 5, HBA 6, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3ccn(C)n3)c2cc1OC
InChIKey: XOUBLVMXYOSTFZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.5, ALogP 3.26, HBA 8, HBD 1, PSA 94.4, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3coc4ccccc34)c2cc1OC
InChIKey: LOFNDKCGRSQGFU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 480.52, ALogP 5.27, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3F)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OC
InChIKey: PWKQWWYOOHQCAO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.56, ALogP 5.45, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C(O)CO)c3)n2)cc1
InChIKey: MYTPZLULZRMKCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzymatic Kinase Assay: Kinase activity is measured in vitro using electrophoretic mobility shift assay. The kinase reactions are assembled in a total volume of 25 uL in 384 well plates. The reactions comprise: BTK enzyme (1 nM, N-terminal His6-tagged, recombinant, full-length, human BTK purified from baculovirus Sf21 insect cell system), inhibitor, ATP (16 uM, the apparent Km for the kinase), fluorescently labeled peptide substrate (1 uM, FAM-GEEPLYWSFPAKKK-NH2) in a reaction buffer composed of 100 mM HEPES, pH7.5, 5 mM MgCl2 1 mM DTT, 0.1% bovine serum albumin, 0.01% Triton X-100, and 1% DMSO. The reaction is incubated for one hour and is quenched by the addition of 45 uL of termination buffer (100 mM HEPES, pH7.5, 0.01% Triton X-100, 30 mM EDTA). The terminated reactions are analyzed using 12 channel LabChip 3000 microfluidic detection instrument (Caliper Life Sciences). The enzymatic phosphorylation of the peptide results in a change in net charge, enabling electrophoretic separation.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.46, ALogP 2.42, HBA 9, HBD 5, PSA 137.86, QED 0.27
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2
InChIKey: GMZCYCKIXQZORP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) by Millipore kinase analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1
InChIKey: SSBLXEABMBMHKV-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.48, ALogP 3.08, HBA 5, HBD 1, PSA 46.62, QED 0.68
Compound (SMILES): FC(F)(F)c1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1
InChIKey: XKGCPTUAWPCZNG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.45, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CNc1cc2ccc(C#CCOc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2cn1
InChIKey: FTDWSWREBGYXDZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.5, ALogP 4.13, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4ccc(C(N)=O)cc4)n3n2)cc1OC
InChIKey: NNVUNKFUFFIJJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.4, ALogP 3.18, HBA 6, HBD 1, PSA 91.74, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccnc5[nH]ccc45)nn23)cc1
InChIKey: ZPRINXXEBIDTGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at ser345 by AlphaScreen SureFire CHK1 (p-Ser345) assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.48, ALogP 3.19, HBA 6, HBD 1, PSA 96.25, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnn3c2CN(c2ccnc4[nH]ccc24)CC3)cc1
InChIKey: IRPXBHAXMHTWAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at ser345 by AlphaScreen SureFire CHK1 (p-Ser345) assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.51, ALogP 2.7, HBA 6, HBD 1, PSA 87.12, QED 0.55
Compound (SMILES): C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12
InChIKey: UGAYOLUDSWRLMK-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at ser345 by AlphaScreen SureFire CHK1 (p-Ser345) assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 436.54, ALogP 3.09, HBA 6, HBD 1, PSA 87.12, QED 0.53
Compound (SMILES): C[C@@H]1Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c2CN1c1ccnc2[nH]ccc12
InChIKey: UFZMEAYSFGBIBJ-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53-Q10-K17 peptide substrate by alphascreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.5, ALogP 3.24, HBA 6, HBD 1, PSA 83.88, QED 0.56
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIKey: RUBCMYKDFDSVRG-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53-Q10-K17 peptide substrate by alphascreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.54, ALogP 2.31, HBA 6, HBD 1, PSA 87.12, QED 0.71
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIKey: WJVYZVMUDBIEES-CYBMUJFWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53-Q10-K17 peptide substrate by alphascreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.98, ALogP 2.96, HBA 6, HBD 1, PSA 87.12, QED 0.62
Compound (SMILES): CO[C@@H]1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@@H]1Cc1ccccc1
InChIKey: JAKRDRISHYDKOJ-JWQCQUIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.58, ALogP 4.61, HBA 4, HBD 0, PSA 59.5, QED 0.44
Compound (SMILES): CC[C@@H]1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: CSHQOJIGRNCSBW-IMPULFQBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 845.06, ALogP 8.51, HBA 7, HBD 1, PSA 112.99, QED 0.1
Compound (SMILES): CC[C@@H]1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: NVXHMIHJDZFVNO-IMPULFQBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 829.06, ALogP 9.54, HBA 6, HBD 0, PSA 92.76, QED 0.1
Compound (SMILES): N[C@@H](CCc1ccccc1)P(=O)(O)O
InChIKey: NAPHUBPIUWHFCT-SECBINFHSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 215.19, ALogP 1.08, HBA 2, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)c1
InChIKey: WSOAEHRSZIUDNJ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 389.43, ALogP 3.73, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: YSYQXQQIKOEBNN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.38, ALogP 3.03, HBA 5, HBD 3, PSA 143.76, QED 0.31
Compound (SMILES): NC(CCc1cccc(O)c1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: FYGJSIIQNXLTQW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): NC(CCc1ccc(O)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GEYBDNKUHPHUFQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: MRXHFZNHXQEPNB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 391.4, ALogP 2.61, HBA 4, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: LWRKOPLMYMXZKW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 362.37, ALogP 2.51, HBA 4, HBD 3, PSA 113.51, QED 0.59
Compound (SMILES): NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: SXZZIOOVCGCZRP-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 362.37, ALogP 2.51, HBA 4, HBD 3, PSA 113.51, QED 0.59
Compound (SMILES): Cc1cc(C)cc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIKey: XTCAOJQUSFRSJC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.43, ALogP 3.73, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIKey: OGZYJUYHRXGJNP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 390.42, ALogP 2.58, HBA 4, HBD 4, PSA 126.64, QED 0.46
Compound (SMILES): NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)cc1
InChIKey: XZFPYKBNMOQQLL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 390.42, ALogP 2.58, HBA 4, HBD 4, PSA 126.64, QED 0.46
Compound (SMILES): NCc1ccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)cc1
InChIKey: GMONWQYYVAZVIH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1
InChIKey: SPWZHTZULDVIAT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4(C)CNC4)cc3N21
InChIKey: OUZPGLCFBNPQPF-MRVPVSSYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.35, ALogP 1.51, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIKey: BLWOBXIQFDYTRF-ARFHVFGLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1
InChIKey: OLHCDKCSCFZGGI-GVDBMIGSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at AT1 receptor (unknown origin)
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 436.53, ALogP 3.89, HBA 5, HBD 1, PSA 57.17, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1
InChIKey: BYDKAYRDAFQMFD-ZMSDIMECSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.53, ALogP 3.59, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12
InChIKey: AOVGTKMDLMZYPT-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.43, ALogP 4.78, HBA 6, HBD 1, PSA 82.62, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cn1
InChIKey: FEENLVZHRIAWGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 412.45, ALogP 4.47, HBA 5, HBD 3, PSA 100.94, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: QAPNZNFLFCTLFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.9, ALogP 5.13, HBA 5, HBD 3, PSA 100.94, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4F)cn3)c2)cn1
InChIKey: DGFDDBSHXCJUNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 430.44, ALogP 4.61, HBA 5, HBD 3, PSA 100.94, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(F)c4)cn3)c2)cn1
InChIKey: HMLQTEJXWLWZJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 430.44, ALogP 4.61, HBA 5, HBD 3, PSA 100.94, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccc(F)cc4)cn3)c2)cn1
InChIKey: GGJMKFUHJIIZJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.44, ALogP 4.61, HBA 5, HBD 3, PSA 100.94, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)c(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: JVSLZGKNRZILCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.89, ALogP 5.26, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccc2F)cn1
InChIKey: GFABXPYEGAFBKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.89, ALogP 5.26, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2F)cn1
InChIKey: GSDDEGTUTVNHGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3691 nM (pChEMBL 5.429999828338623)
Descriptors: MW 464.89, ALogP 5.26, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1cncc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)c1
InChIKey: KVVQUXAGSWSMKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.9, ALogP 5.13, HBA 5, HBD 3, PSA 100.94, QED 0.4
Compound (SMILES): Cc1ncccc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIKey: VJASHVRNRXKEGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2689 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.9, ALogP 5.13, HBA 5, HBD 3, PSA 100.94, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)c(C)n1
InChIKey: XBNYVHUQFWTQPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 460.93, ALogP 5.43, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1
InChIKey: XMZFQCOWVFCHQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 446.9, ALogP 5.13, HBA 5, HBD 3, PSA 100.94, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cc(C)n1
InChIKey: QUBFVDVWHOIYRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.93, ALogP 5.43, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: SRJUPLSEYKRYTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.89, ALogP 4.52, HBA 6, HBD 3, PSA 113.83, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: OYICHVOOWWQYDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 7791 nM (pChEMBL 5.110000133514404)
Descriptors: MW 460.93, ALogP 4.8, HBA 5, HBD 3, PSA 100.94, QED 0.38
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: UVNAKPQGTLWFDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2057 nM (pChEMBL 5.690000057220459)
Descriptors: MW 435.88, ALogP 4.16, HBA 6, HBD 3, PSA 105.87, QED 0.44
Compound (SMILES): Cn1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1
InChIKey: CAAOJOMUHVKROQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.88, ALogP 4.16, HBA 6, HBD 3, PSA 105.87, QED 0.44
Compound (SMILES): Cn1nccc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIKey: TWJFMLHANAPHIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 435.88, ALogP 4.16, HBA 6, HBD 3, PSA 105.87, QED 0.44
Compound (SMILES): Cc1nn(C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIKey: JPFBEXNTFDBDPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.9, ALogP 4.46, HBA 6, HBD 3, PSA 105.87, QED 0.42
Compound (SMILES): Cn1cnc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1
InChIKey: WWNTZNJRZKYEDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5385 nM (pChEMBL 5.269999980926514)
Descriptors: MW 436.86, ALogP 3.55, HBA 7, HBD 3, PSA 118.76, QED 0.44
Compound (SMILES): CC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: CUDZNCZDKGCXRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5046 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.93, ALogP 5.2, HBA 6, HBD 3, PSA 105.87, QED 0.37
Compound (SMILES): CN(C)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: JGHISYSDWKNXIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.97, ALogP 4.18, HBA 7, HBD 3, PSA 109.11, QED 0.34
Compound (SMILES): CCN(CC)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: RNCWDFDHRZZNLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 521.03, ALogP 4.96, HBA 7, HBD 3, PSA 109.11, QED 0.27
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(CCN4CCCC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: GRSJRAKNDSATJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 519.01, ALogP 4.71, HBA 7, HBD 3, PSA 109.11, QED 0.31
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: ILUOKEKSMZBBQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.98, ALogP 4.54, HBA 7, HBD 4, PSA 117.9, QED 0.31
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: IMARJVJNXLXPIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.96, ALogP 4.15, HBA 7, HBD 4, PSA 117.9, QED 0.32
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIKey: WPHKXBQJXHEIBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4495 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.96, ALogP 4.24, HBA 5, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCCC3)c2)c1)Nc1ccccc1Cl
InChIKey: AEIFWDBNYVIAIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4728 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.97, ALogP 4.39, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIKey: XDNOBDTYZKRSTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.95, ALogP 3.9, HBA 5, HBD 4, PSA 100.08, QED 0.46
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CNC3)c2)c1)Nc1ccccc1Cl
InChIKey: SADIOHYAMYOCER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.87, ALogP 2.87, HBA 5, HBD 4, PSA 100.08, QED 0.52
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1ccccc1Cl
InChIKey: QEDOJEYFKHMOIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2756 nM (pChEMBL 5.559999942779541)
Descriptors: MW 424.89, ALogP 3.26, HBA 5, HBD 4, PSA 100.08, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C/C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: IADBAPJHJXBZHX-OEGYHRNRSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1532.74
Compound (SMILES): CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIKey: NHQZPUJZMXFCFZ-SDNWHVSQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 642.16, ALogP 6.73, HBA 7, HBD 3, PSA 135.44, QED 0.16
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C(C)(C)C)[nH]2)c1O
InChIKey: RWAZVTQXGWHWFP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood by CD11b assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.9, ALogP 3.35, HBA 6, HBD 3, PSA 112.15, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2O)Oc2ccccc21
InChIKey: NKPBLIINRAAIGM-JYRVWZFOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C#N)cc1
InChIKey: RTRHVUWCZXKGAF-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.37, ALogP 4.41, HBA 3, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CHRRGKIQQYVSAU-NTUHNPAUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.36, ALogP 6.57, HBA 2, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1
InChIKey: CYGGBSVPWVXMKS-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 286.42, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(Cl)cc1
InChIKey: KVXLYQARERQHCG-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.83, ALogP 5.12, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIKey: CRQXDVJVYHHKFY-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.41, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)CCc1ccccc1
InChIKey: RNXGADQWNZYSFZ-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.42, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Cc1ccc(Cl)cc1
InChIKey: URHABLZDIZBRNF-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.85, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)CCc1ccccc1
InChIKey: ZCEWIRZWVZJHNW-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 285.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(Cl)c1
InChIKey: LNQRODZZUIGSIQ-GXDHUFHOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 306.84, ALogP 5.15, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)NC1CCCCC1
InChIKey: BLANVSRTMZZAIG-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 278.44, ALogP 4.31, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: TYRMKVOQKALZJB-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JBOLWOSSLHXMCO-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.5, ALogP 5.8, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C#N)cc1
InChIKey: RTRHVUWCZXKGAF-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 283.37, ALogP 4.41, HBA 3, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc(C)cc1
InChIKey: CYGGBSVPWVXMKS-VBKFSLOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 286.42, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc(Cl)cc1
InChIKey: KVXLYQARERQHCG-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 306.83, ALogP 5.12, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC/C=C(/C)CCC=C(C)C)cc1
InChIKey: CRQXDVJVYHHKFY-VBKFSLOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.41, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1cccc(I)c1
InChIKey: IPSOPXQFIDUPPY-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.28, ALogP 5.07, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc2ccccc2c1
InChIKey: OBAINAGKLSFSNU-AQTBWJFISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.45, ALogP 5.62, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1
InChIKey: RNXGADQWNZYSFZ-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.42, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.5