lovingscience/chembl-v37-raw-activities huggingface dataset:
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 recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.56, ALogP 5.45, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)cc3)ncc2F)c1
InChIKey: YMOOOFWJEKBCIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Omnia continuous read kinase assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 409.42, ALogP 3.6, HBA 7, HBD 4, PSA 108.4, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
InChIKey: GVLYUASGCWQGPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Omnia continuous read kinase assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 365.37, ALogP 3.93, HBA 6, HBD 4, PSA 99.17, QED 0.39
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: Inhibition of BTK (unknown origin) by Omnia continuous read kinase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 457.46, ALogP 2.42, HBA 9, HBD 5, PSA 137.86, QED 0.27
Compound (SMILES): COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C4CO4)c3)n2)cc1
InChIKey: XWJGLCNDANLCCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Omnia continuous read kinase assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 439.45, ALogP 3.47, HBA 8, HBD 3, PSA 109.93, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCO)cc3)ncc2F)c1
InChIKey: ODXILZOZURZRHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Omnia continuous read kinase assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.45, ALogP 3.62, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N(C)c3ccc(OCCO)cc3)ncc2F)c1
InChIKey: BKZNVMHLHSYRKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Omnia continuous read kinase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 423.45, ALogP 3.62, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1
InChIKey: PGZJYUJKVGSJFI-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 270.31, ALogP 2.72, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccc4c(c3)CNCC4)cc2)c1
InChIKey: IVDJYLJJRBVWIX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.46, ALogP 4.04, HBA 5, HBD 4, PSA 82.62, QED 0.53
Compound (SMILES): COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCCN)c2)c1
InChIKey: TUABKEMVLJKHPG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.47, ALogP 4.12, HBA 6, HBD 4, PSA 105.84, QED 0.4
Compound (SMILES): NCCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1
InChIKey: KLMWPYHIMXLJIE-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 3.06, HBA 4, HBD 3, PSA 93.03, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(Br)cc1
InChIKey: YMOUEQZHQYODQT-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 345.24, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1
InChIKey: LUXXAHIOJORIAZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 332.41, ALogP 3.02, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2
InChIKey: GMZCYCKIXQZORP-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): NCc1ccc(OCC#Cc2ccc3ccncc3c2)cc1
InChIKey: GHTONBRGSYPHCN-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 288.35, ALogP 3.12, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN
InChIKey: MLFAMKMDUQAJOA-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.38, ALogP 3.13, HBA 4, HBD 1, PSA 57.37, QED 0.75
Compound (SMILES): CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN
InChIKey: LQPNDHUHBKXZAG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 332.4, ALogP 3.52, HBA 4, HBD 1, PSA 57.37, QED 0.73
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 Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
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 Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.5, ALogP 4.13, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): OCC#Cc1ccc2ccncc2c1
InChIKey: WXHANIFKRWTEBS-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 183.21, ALogP 1.58, HBA 2, HBD 1, PSA 33.12, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4ccc(C(N)=O)cc4)n3n2)cc1OC
InChIKey: NNVUNKFUFFIJJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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 ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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 ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 448.98, ALogP 2.96, HBA 6, HBD 1, PSA 87.12, QED 0.62
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ncc12
InChIKey: JXMWFZIZTIIQST-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.52, ALogP 1.7, HBA 7, HBD 1, PSA 100.01, QED 0.7
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]cnc12
InChIKey: VYVKRWPUIMOGDT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.52, ALogP 1.7, HBA 7, HBD 1, PSA 100.01, QED 0.7
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc(N)c1
InChIKey: HKJNCMXEQXBCBI-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.51, ALogP 1.41, HBA 7, HBD 1, PSA 97.35, QED 0.85
Compound (SMILES): CC1(C)Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIKey: PNOOBJLOWFSQAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.01, ALogP 3.35, HBA 6, HBD 1, PSA 87.12, QED 0.6
Compound (SMILES): C[C@@H]1[C@@H](C)n2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIKey: JTBVBNYGDIEVPZ-HUUCEWRRSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.56, ALogP 2.87, HBA 6, HBD 1, PSA 87.12, QED 0.69
Compound (SMILES): C[C@@H]1Cc2ncn(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIKey: YACCYRBVQQRLHX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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)c2C(=O)N1c1ccnc2[nH]ccc12
InChIKey: AAHSRCQZORMVGS-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.52, ALogP 1.95, HBA 6, HBD 1, PSA 104.19, QED 0.69
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: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
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), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
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: 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 = 18600 nM (pChEMBL 4.730000019073486)
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: 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 = 3730 nM (pChEMBL 5.429999828338623)
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), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
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), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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(C(F)(F)F)c(N(C)C4(C)CNC4)cc3N21
InChIKey: JBMHZCFLOFGOKL-SECBINFHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.37, ALogP 1.53, HBA 6, HBD 2, PSA 69.2, QED 0.81
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4(C)CN(C)C4)cc3N21
InChIKey: KBUMKGPFRXNYOO-SECBINFHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.37, ALogP 1.85, HBA 6, HBD 2, PSA 69.2, QED 0.82
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(N(C)C4(C)CN(C)C4)cc3N21
InChIKey: LFKQXDRWWTVIRU-SNVBAGLBSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.4, ALogP 1.88, HBA 6, HBD 1, PSA 60.41, QED 0.83
Compound (SMILES): CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4(C)CN(C)C4)cc3N21
InChIKey: GGOUEYZWZHNSOB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.48, ALogP 2.5, HBA 6, HBD 2, PSA 69.2, QED 0.84
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21
InChIKey: RGCJJZQGWXZHJQ-OAHLLOKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.5, ALogP 2.52, HBA 6, HBD 1, PSA 60.41, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(N(C)C4(C)CN(C)C4)cc3N21
InChIKey: IOPHLBCBVCDFRI-CQSZACIVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.49, ALogP 2.66, HBA 6, HBD 1, PSA 60.41, QED 0.82
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(C)C4)cc3N21
InChIKey: YKHPJEXISWUGDV-HUUCEWRRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.82
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCN(C)C4)cc3N21
InChIKey: RVEGZHVWGSUYNT-KWCCSABGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.45, ALogP 2.94, HBA 5, HBD 1, PSA 57.17, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@H]4CCN(C)C4)cc3N21
InChIKey: RVEGZHVWGSUYNT-KGLIPLIRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.45, ALogP 2.94, HBA 5, HBD 1, PSA 57.17, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCN(C)CC4)cc3N21
InChIKey: GABPILVYPFTQPJ-CQSZACIVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.48, ALogP 3.33, HBA 5, HBD 1, PSA 57.17, QED 0.83
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H]4CCNC[C@@H]4C)cc3N21
InChIKey: KGFITMGFFIWPSM-RRFJBIMHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.48, ALogP 3.24, HBA 5, HBD 2, PSA 65.96, QED 0.8
Compound (SMILES): C[C@@H]1CN(C)CC[C@@H]1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12
InChIKey: BLWOBXIQFDYTRF-OAGGEKHMSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCN(C)CC4(C)C)cc3N21
InChIKey: HNVZPQXLOSBJMQ-NYRJJRHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.53, ALogP 3.97, HBA 5, HBD 1, PSA 57.17, QED 0.77
Compound (SMILES): CCN1CC[C@@H](c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)[C@@H](C)C1
InChIKey: OGGKBOYSHGWOSI-GVDBMIGSSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.53, ALogP 3.97, HBA 5, HBD 1, PSA 57.17, QED 0.79
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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at AT1 receptor (unknown origin)
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4cccc(F)c4)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIKey: FTLXBSMGBZVWPT-HDMKZQKVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccc(F)cc4)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIKey: RKQCCJQGHCKJCV-HDMKZQKVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.8
Compound (SMILES): Cc1ccccc1-c1cc2c(cc1[C@@H]1CCN(C)C[C@@H]1C)N1C(=NNC(=O)[C@H]1C)CO2
InChIKey: PNOIXUPKCFJNKY-YQVWRLOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.54, ALogP 3.75, HBA 5, HBD 1, PSA 57.17, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)cc1
InChIKey: HMQVTWSMCGYATG-YQVWRLOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.54, ALogP 3.75, HBA 5, HBD 1, PSA 57.17, QED 0.81
Compound (SMILES): COc1cccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c1
InChIKey: NLMYDYRWFYMSLD-FRQCXROJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.54, ALogP 3.45, HBA 6, HBD 1, PSA 66.4, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)cc1
InChIKey: QFONJWGWKWJQPA-FRQCXROJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.54, ALogP 3.45, HBA 6, HBD 1, PSA 66.4, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4c(F)cccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIKey: ZGUHOEPQNPFVGZ-RRFJBIMHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.49, ALogP 3.72, HBA 5, HBD 1, PSA 57.17, QED 0.77
Compound (SMILES): COc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)cc1OC
InChIKey: CLISQDQPIBHPHU-LZLYRXPVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.57, ALogP 3.46, HBA 7, HBD 1, PSA 75.63, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccc5c(c4)OCCO5)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIKey: CLLFCXHYDXLDEM-LZLYRXPVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.55, ALogP 3.21, HBA 7, HBD 1, PSA 75.63, QED 0.74
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.53, ALogP 3.59, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@H]4CCN(C)CC4(C)C)cc3N21
InChIKey: HNVZPQXLOSBJMQ-DNVCBOLYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.53, ALogP 3.97, HBA 5, HBD 1, PSA 57.17, QED 0.77
Compound (SMILES): Cc1ccc(-c2csc3ncc(C)n23)cc1
InChIKey: IARJWIALBLLLAU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 228.32, ALogP 3.68, HBA 3, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12
InChIKey: AOVGTKMDLMZYPT-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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)Nc4cccc(Cl)c4)cn3)c2)cn1
InChIKey: DUEOSPHFDUWPFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
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)Nc4ccc(Cl)cc4)cn3)c2)cn1
InChIKey: VTZNGGPLNCCQIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1829 nM (pChEMBL 5.739999771118164)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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)N(C)c4ccccc4Cl)cn3)c2)cn1
InChIKey: LOJAYFJVFDUSOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 460.93, ALogP 5.15, HBA 5, HBD 2, PSA 92.15, 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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.89, ALogP 5.26, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: GBDWGRMUSAPQKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4588 nM (pChEMBL 5.340000152587891)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.93, ALogP 5.43, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)nc1
InChIKey: XQODOKHOHBRDFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5184 nM (pChEMBL 5.289999961853027)
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)ccn1
InChIKey: XMZFQCOWVFCHQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 463.93, ALogP 5.2, HBA 6, HBD 3, PSA 105.87, QED 0.37