lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)nc(-c3cccnc3)n2)cc1
InChIKey: SPCJUKNMLOEUAY-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.35, ALogP 3.79, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CC(=O)c1cccc(Nc2cc(C)nc(-c3cccnc3)n2)c1
InChIKey: IUQUTWUHEGNUIK-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.79, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)nc(-c3cccnc3)n2)cc1F
InChIKey: VPHUEECHHAVJSZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.34, ALogP 3.93, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CC(=O)c1cc(Nc2cc(C)nc(-c3cccnc3)n2)ccc1F
InChIKey: MAZQBBQWSHAOQO-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.34, ALogP 3.93, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CC(=O)c1ccc(F)c(Nc2cc(C)nc(-c3cccnc3)n2)c1
InChIKey: QBNWFGKMAFQMFA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.34, ALogP 3.93, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)NCCF)cc2)nc(-c2cccnc2)n1
InChIKey: ZBVPMVWUOAPSGL-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.39, ALogP 3.29, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)NCCF)c(F)c2)nc(-c2cccnc2)n1
InChIKey: SBVJEFMIVGOINC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.38, ALogP 3.43, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)NCCF)cc2F)nc(-c2cccnc2)n1
InChIKey: WJMAQWAFFNUKCT-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 369.38, ALogP 3.43, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1cc(Nc2cc(C(=O)NCCF)ccc2F)nc(-c2cccnc2)n1
InChIKey: UCCBGCAUQCJOBC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 369.38, ALogP 3.43, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)nc(-c2cccnc2)n1
InChIKey: QXSBBFKRKJDWPB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.54, ALogP 4.69, HBA 6, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2)nc(-c2cccnc2)n1
InChIKey: CFYIDTYGPFIIOE-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 472.55, ALogP 3.05, HBA 7, HBD 1, PSA 100.55, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(F)c(F)c(F)c2)nc(-c2cccnc2)n1
InChIKey: WXIITBFMHQDOSL-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 316.29, ALogP 4.01, HBA 4, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccccc1O
InChIKey: BLEVPIDFNNFTHJ-CMDGGOBGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 91800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1
InChIKey: OBLSISDDOFBSSH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.36, ALogP 5.86, HBA 4, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3ccc4[nH]nnc4c3)c2c1
InChIKey: BADLCNNRJNFTPD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.38, ALogP 2.65, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIKey: XEKDPXXEVXIHAC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.44, ALogP 3.99, HBA 6, HBD 1, PSA 71.95, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: BCAKUFHSLVJJMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.38, ALogP 3.4, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccccc12
InChIKey: QDYGUGLJTQUUQO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.3, ALogP 3.99, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)NCC3CCOCC3)cc12
InChIKey: QLSAXYFWMHAMER-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.47, ALogP 4.15, HBA 5, HBD 3, PSA 83.48, QED 0.61
Compound (SMILES): COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1
InChIKey: XJOTURXACDUWHV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: MTPGOBLNEBRILY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.3, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: HTDKYMMOSDHZSR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.44, ALogP 4.18, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.46, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIKey: SOIISBQQYAGDKM-QJSROADHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HepG2 cells assessed as inhibition of IL-6 induced STAT3 phosphorylation incubated for 60 mins by western blot assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.23, ALogP 1.02, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: RSWVUHGRSKMXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 1.63, HBA 7, HBD 1, PSA 76.1, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6323 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7525 nM (pChEMBL 5.119999885559082)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7249 nM (pChEMBL 5.139999866485596)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: NKTVKMCHRMDFHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 1.56, HBA 8, HBD 1, PSA 79.34, QED 0.64
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): C(=C/n1ncc2c(NC3CCCCC3)ncnc21)\c1ccccc1
InChIKey: QIWLXXNQCCUNRP-VAWYXSNFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Allosteric inhibition of recombinant human N-terminal His6-tagged ABL (27-end residues) T315I mutant expressed in baculovirus infected sf21 cells using Abl-tide as substrate incubated for 10 mins in presence of [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 4.2, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C(=C/n1ncc2c(N3CCCCCC3)ncnc21)\c1ccccc1
InChIKey: LKWOWGJITRMUOK-JLHYYAGUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Allosteric inhibition of recombinant human N-terminal His6-tagged ABL (27-end residues) T315I mutant expressed in baculovirus infected sf21 cells using Abl-tide as substrate incubated for 10 mins in presence of [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 3.83, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1
InChIKey: WOWSNIZMNRMYES-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.54, ALogP 3.68, HBA 7, HBD 0, PSA 94.39, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1
InChIKey: PJOSUSMXOUOJNU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.57, ALogP 4.07, HBA 7, HBD 0, PSA 94.39, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc32)CC1
InChIKey: DWWLWAOXKSFXMF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.58, ALogP 4.68, HBA 6, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2nnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc32)CC1
InChIKey: WXPALRVVGOEAKL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.57, ALogP 4.07, HBA 7, HBD 0, PSA 94.39, QED 0.59
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(Oc4ccc(S(C)(=O)=O)cc4)ncc32)CC1
InChIKey: OSJMPXDDQPBRNM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 458.54, ALogP 3.81, HBA 8, HBD 0, PSA 103.62, QED 0.57
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(Oc4cccc(S(C)(=O)=O)c4)ncc32)CC1
InChIKey: XTHUECUUQGZADY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.54, ALogP 3.81, HBA 8, HBD 0, PSA 103.62, QED 0.57
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)nc4)ncc32)CC1
InChIKey: PCQXZDZJMWCAKJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 443.53, ALogP 3.08, HBA 8, HBD 0, PSA 107.28, QED 0.61
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc32)CC1
InChIKey: SEIMWXFOAXTVGB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.53, ALogP 3.82, HBA 7, HBD 0, PSA 94.39, QED 0.59
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(C(N)=O)cc4F)ncc32)CC1
InChIKey: PMFQXHKGPOTEPF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.46, ALogP 3.52, HBA 6, HBD 1, PSA 103.34, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4cc(F)c(C(N)=O)cc4F)ncc32)CC1
InChIKey: VGZRQTLMHGAICV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.45, ALogP 3.66, HBA 6, HBD 1, PSA 103.34, QED 0.66
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4cc(F)c(C(=O)N(C)C)cc4F)ncc32)CC1
InChIKey: FUDOTZSXBVXREK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.51, ALogP 4.26, HBA 6, HBD 0, PSA 80.56, QED 0.57
Compound (SMILES): CCNC(=O)c1cc(F)c(-c2cc3cnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F
InChIKey: IHNVRMAMWYNXJX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.51, ALogP 4.31, HBA 6, HBD 1, PSA 89.35, QED 0.6
Compound (SMILES): CCCNC(=O)c1cc(F)c(-c2cc3cnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F
InChIKey: YBPBANWTGGCJJH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.54, ALogP 4.7, HBA 6, HBD 1, PSA 89.35, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3cc(-c4cc(F)c(C(=O)NCCO)cc4F)ncc32)CC1
InChIKey: IUZQVTROBXSIBU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.51, ALogP 3.28, HBA 7, HBD 2, PSA 109.58, QED 0.55
Compound (SMILES): CC(C)COC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1
InChIKey: YAGXMGHALYWXPX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.57, ALogP 3.93, HBA 7, HBD 0, PSA 94.39, QED 0.58
Compound (SMILES): CC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1)C(F)F
InChIKey: CYZKSRYMGPWAQR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.55, ALogP 4.32, HBA 7, HBD 0, PSA 94.39, QED 0.53
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ncc43)CC2)nc1
InChIKey: UGNWKIREOVBGOL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.58, ALogP 3.7, HBA 8, HBD 0, PSA 93.87, QED 0.45
Compound (SMILES): Cc1ccc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ncc43)CC2)nc1
InChIKey: SRDPZBANSLYYEB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.56, ALogP 4.05, HBA 7, HBD 0, PSA 80.98, QED 0.47
Compound (SMILES): CC(C)CCN1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1
InChIKey: KFFGTIVWYFOZEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.59, ALogP 4.18, HBA 6, HBD 0, PSA 68.09, QED 0.59
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-HRSNXOGASA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-DVSCCNMFSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 3403.76
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-VYHOBJFOSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3403.76
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: OHWUPSZMHRLUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 482.59, ALogP 2.68, HBA 10, HBD 2, PSA 123.66, QED 0.55
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(OC)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: NTVNACFXAFFJQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.6, ALogP 3.54, HBA 10, HBD 2, PSA 129.65, QED 0.5
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C
InChIKey: KZRDVFBPXXGSPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 509.66, ALogP 3.03, HBA 9, HBD 3, PSA 126.46, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)C
InChIKey: QUFURWJAQILIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.67, ALogP 3.48, HBA 9, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: DPZGKYJHTOSMIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 3.45, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)O)cc3)c3c(N)ncnc32)CC1
InChIKey: CRKBRAMRALUIEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 1.73, HBA 8, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
InChIKey: BAIXSQGNLALLTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.66, ALogP 2.99, HBA 10, HBD 1, PSA 111.63, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: XJGZXZXWDRLHBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 524.67, ALogP 3.7, HBA 10, HBD 2, PSA 123.66, QED 0.45
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1Cl
InChIKey: GRCZQAJZPPEKIZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.86, ALogP 3.37, HBA 4, HBD 2, PSA 61.6, QED 0.81
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HWZFZBAVHVXKDN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 481.96, ALogP 5.16, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(C(=O)O)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: LCAMBAGLMBTSDA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 660.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 481.96, ALogP 5.16, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(C#N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NKFXPDGOKFTCNC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 198.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.96, ALogP 5.33, HBA 4, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: IJGXSYJCQSUICM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 465.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.95, ALogP 5.46, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: BAJACDAZJADWDF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 392.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.94, ALogP 5.6, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: AICVIWJSFCXEOX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to His-tagged human WDR5 expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.93, ALogP 4.85, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3cncnc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YAWMNDGQFSPKNM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 733.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 439.92, ALogP 4.25, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OVQVBHOFYHZKAE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.94, ALogP 5.37, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: BTGNRDWCEWBDNG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 206.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.96, ALogP 5.04, HBA 4, HBD 2, PSA 61.6, QED 0.54
Compound (SMILES): Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WOMZPTLUOWHXDN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 207.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.94, ALogP 5.37, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: ZVZKRCIQYYCPMS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to His-tagged human WDR5 expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 343.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.84, ALogP 3.61, HBA 7, HBD 1, PSA 121.86, QED 0.54
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2N2CCN(C)CC2)c1Cl
InChIKey: ISYLXJINPZPCBF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.96, ALogP 5.16, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2ccc(-c3ccncc3)cc2N2CCN(C)CC2)c1Cl
InChIKey: RFRZTJPNSKENRI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.93, ALogP 4.85, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2N2CCN(C)CC2)c1Cl
InChIKey: LGNBAVDYDKZVKP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.94, ALogP 5.37, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2ccc(-c3ccc(N)cc3)cc2N2CCN(C)CC2)c1Cl
InChIKey: JKNBMDPRWBUIRK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.96, ALogP 5.04, HBA 4, HBD 2, PSA 61.6, QED 0.54
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PFLZCYDMTGTKRJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.43, ALogP 2.29, HBA 6, HBD 1, PSA 95.79, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIKey: KYEGUVDVMYZDDR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.46, ALogP 2.16, HBA 7, HBD 1, PSA 105.02, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1OC
InChIKey: SPVBEEBVLVDAMB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.49, ALogP 2.16, HBA 8, HBD 1, PSA 114.25, QED 0.52
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(OC)c1
InChIKey: OLEFCHDGMJFFIW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.52, ALogP 2.17, HBA 9, HBD 1, PSA 123.48, QED 0.46
Compound (SMILES): Cc1c(F)ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: BHAFKZYJOYGKLL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 406.85, ALogP 3.7, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(F)cc2F)CC1
InChIKey: KSNPYGMZTIUGFM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.36, ALogP 2.88, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2Cl)CC1
InChIKey: SNMZUFWTWXCSCR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.83, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CN(C)/C=C1\CCn2c1nc(=O)c1ccccc12
InChIKey: PNEBUBYQCGPOCR-MDZDMXLPSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells after 30 mins using biotinylated ligand by Alpha screen displacement assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 241.29, ALogP 1.7, HBA 4, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): O=c1nc2n(c3ccccc13)CC/C2=C\N1CCCC1
InChIKey: NNUPXPOFEIATAT-VAWYXSNFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells after 30 mins using biotinylated ligand by Alpha screen displacement assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 267.33, ALogP 2.24, HBA 4, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=c1nc2n(c3ccccc13)CC/C2=C\N1CCCCC1
InChIKey: DFTSYBDNBXZCKJ-OUKQBFOZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells after 30 mins using biotinylated ligand by Alpha screen displacement assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.36, ALogP 2.63, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CN1CCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1
InChIKey: NIBTYWBKRBSLHJ-OUKQBFOZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells after 30 mins using biotinylated ligand by Alpha screen displacement assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.37, ALogP 1.39, HBA 5, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCN1CCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1
InChIKey: TZQVGZKRPWQNJW-BUHFOSPRSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells after 30 mins using biotinylated ligand by Alpha screen displacement assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.4, ALogP 1.78, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CN1CCCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1
InChIKey: PTYBIMBYCKHMEL-BUHFOSPRSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells after 30 mins using biotinylated ligand by Alpha screen displacement assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 310.4, ALogP 1.78, HBA 5, HBD 0, PSA 41.37, QED 0.81