lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(OC)ccc21
InChIKey: OGWUVTSZIOLIAL-CJLVFECKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.57, ALogP 4.86, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(Cl)ccc21
InChIKey: JFHSUYRYTBQYMS-RCCKNPSSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 426.99, ALogP 5.5, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(OC)cc(C)c21
InChIKey: OFBNLUIAZSCQRD-XQNSMLJCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.6, ALogP 5.17, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: YQRFPBBTTZVEIM-LPHWPFQGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2333.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: RURBJCMWTFRYIA-FSPGKOHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of FITC-labeled peptide-1 binding to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 2481.81
Compound (SMILES): CCc1c(C(=O)OCCc2ccc(NC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: IHLOLFCWBODEMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.85, ALogP 4.82, HBA 3, HBD 2, PSA 54.12, QED 0.62
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCCC3CCOCC3)c2[nH]c1=O
InChIKey: ZZQLXVVXFFVKKR-QZTJIDSGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 2.21, HBA 6, HBD 3, PSA 88.27, QED 0.71
Compound (SMILES): Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: QANQXXMEQLYMTN-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.56, ALogP 2.88, HBA 7, HBD 3, PSA 101.16, QED 0.53
Compound (SMILES): Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: NIBYGZYPJMTYGM-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.62, ALogP 2.28, HBA 8, HBD 3, PSA 126.07, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YGHHOOKRRDEBKR-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.58, ALogP 3.19, HBA 7, HBD 3, PSA 101.16, QED 0.52
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: WEWOYTOXEIDGGT-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.58, ALogP 2.89, HBA 8, HBD 3, PSA 110.39, QED 0.47
Compound (SMILES): COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BPOJDXQRBLABMR-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.65, ALogP 2.29, HBA 9, HBD 3, PSA 135.3, QED 0.42
Compound (SMILES): Cc1cc2c(-c3cncnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: RQSLDPMPQMDGDW-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.54, ALogP 2.27, HBA 8, HBD 3, PSA 114.05, QED 0.52
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-ROUUACIJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-DNQXCXABSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cncc(-c2cnc(N[C@H]3CCNC[C@@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-ZEQRLZLVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: SNHDOVDTEMKAHA-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.6, ALogP 3.62, HBA 7, HBD 4, PSA 117.95, QED 0.44
Compound (SMILES): CC(=O)N1CCC(CO[C@@H]2CNCC[C@H]2Nc2nccc3cc(C)c(=O)[nH]c23)CC1
InChIKey: NOXKCTGIFJTLBM-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 1.65, HBA 6, HBD 3, PSA 99.35, QED 0.69
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC[C@H]3CC[C@H](O)CC3)c2[nH]c1=O
InChIKey: FMUZTANKSYDWRQ-VDHUWJSZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 1.94, HBA 6, HBD 4, PSA 99.27, QED 0.63
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IRXDYDNUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IRXDYDNUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC[C@@H]3CCS(=O)(=O)C3)c2[nH]c1=O
InChIKey: WCAXKEPOLFPQRQ-NUEKZKHPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.51, ALogP 0.83, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): CO[C@@H]1CNCC[C@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: GRXCBJZACXWKQB-VXGBXAGGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.35, ALogP 1.02, HBA 5, HBD 3, PSA 79.04, QED 0.79
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC(C)C)c2[nH]c1=O
InChIKey: NEWLOPRPVKNEGM-ZIAGYGMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 1.8, HBA 5, HBD 3, PSA 79.04, QED 0.8
Compound (SMILES): CCCO[C@@H]1CNCC[C@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: QFSRSGFQTFSFLD-ZIAGYGMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.41, ALogP 1.8, HBA 5, HBD 3, PSA 79.04, QED 0.78
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC(C)C)c2[nH]c1=O
InChIKey: JKTNWFFAZWETLV-HUUCEWRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.43, ALogP 2.05, HBA 5, HBD 3, PSA 79.04, QED 0.78
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCC3)c2[nH]c1=O
InChIKey: LMYACVSXHDFORQ-IAGOWNOFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 2.58, HBA 5, HBD 3, PSA 79.04, QED 0.77
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCCC3)c2[nH]c1=O
InChIKey: WTFYBZRUQQBODY-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.52, ALogP 3.36, HBA 5, HBD 3, PSA 79.04, QED 0.69
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OC[C@H]3C[C@@H](C)S(=O)(=O)[C@@H](C)C3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: SAXHBJIMQWJJCG-ZYWOQWQBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.7, ALogP 3.36, HBA 8, HBD 3, PSA 126.07, QED 0.44
Compound (SMILES): CCc1cc2c(-c3cncc(C)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: BVNZGTMKOFNKBA-DNQXCXABSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.68, ALogP 2.84, HBA 8, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIKey: LIVCXRSDQOQURR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.49, ALogP 2.88, HBA 5, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): CCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: URJZQSGDPMUWET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.36, ALogP 1.58, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): CCCCN(C)CCC(=O)N(O)CCC(=O)O
InChIKey: IDFRSUICHOQMDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): CCCCN(C)CCCC(=O)N(O)CCC(=O)O
InChIKey: NCTWZFRBBLWFMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.33, ALogP 1.19, HBA 4, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): CCCCN(C)CCCCCC(=O)N(O)CCC(=O)O
InChIKey: OIUQPBKOVCASNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(C)CCCCCCC(=O)N(O)CCC(=O)O
InChIKey: ALWLHHBHWPKNSP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: DXHOTYILSHSDKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 232.28, ALogP 0.41, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): CCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: BUMAHXPGJKJFOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): CCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: JZCDGXAGZDVQKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.33, ALogP 1.19, HBA 4, HBD 2, PSA 81.08, QED 0.35
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: CGDNTKHBSNXGFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CCCCN(CC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: QYIWEQHQVAVZIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: JOXLKUIEOCJWEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.44, ALogP 2.75, HBA 4, HBD 2, PSA 81.08, QED 0.29
Compound (SMILES): CCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: DMGIMUVLIYJPAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.5, ALogP 3.53, HBA 4, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): CCCCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: WDUQFPXYBMNXMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.55, ALogP 4.31, HBA 4, HBD 2, PSA 81.08, QED 0.21
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(C(N)=O)n1
InChIKey: IJJRKPOBKLKHQA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.27, ALogP -0.19, HBA 7, HBD 2, PSA 120.2, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(CCNCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MYUWQXUKSBKSDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 331.33, ALogP 2.71, HBA 6, HBD 1, PSA 107.54, QED 0.43
Compound (SMILES): CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: BDCVRCLAXLOSLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.36, ALogP 3.06, HBA 6, HBD 0, PSA 98.75, QED 0.51
Compound (SMILES): CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: DNTKZECWRGSWKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.38, ALogP 3.45, HBA 6, HBD 0, PSA 98.75, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CCN(CCF)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GRUHJMZPKAVTMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.37, ALogP 3.4, HBA 6, HBD 0, PSA 98.75, QED 0.44
Compound (SMILES): N#CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: ROGNVHKKAHEZOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 370.37, ALogP 2.95, HBA 7, HBD 0, PSA 122.54, QED 0.36
Compound (SMILES): O=C(O)CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: AFAKQMFVFSCGKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.36, ALogP 2.51, HBA 7, HBD 1, PSA 136.05, QED 0.46
Compound (SMILES): CC(=O)N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: URPHAAMZWOJBJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.37, ALogP 2.97, HBA 6, HBD 0, PSA 115.82, QED 0.49
Compound (SMILES): O=C(N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey: DKNASAFVZPVTRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 427.34, ALogP 3.52, HBA 6, HBD 0, PSA 115.82, QED 0.45
Compound (SMILES): CN(CCCCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: IPLLWIZMHGMEIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 373.41, ALogP 3.84, HBA 6, HBD 0, PSA 98.75, QED 0.34
Compound (SMILES): CN(CCCCOc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: HFJPRVFMQKUCLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.38, ALogP 3.79, HBA 6, HBD 0, PSA 98.75, QED 0.36
Compound (SMILES): CN(CCOc1ccc(Cl)c(Cl)c1)CCc1ccc(Cl)c(Cl)c1
InChIKey: FAONOKMLOWOHFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 5807 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.14, ALogP 5.85, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1ccc(CCN(C)CCOc2ccccc2)cc1
InChIKey: HFXMMKNGZJGBQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 285.39, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: JJAQXDSMGSFRJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.74, ALogP 5.78, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: OEEYDACTGCXLNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 321.46, ALogP 4.52, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): C[N+]1(CCc2ccccc2)CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: YBQCYKVJCJFFEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.89, ALogP 4.62, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCN(CC)CC#Cc1ccc(C)cc1
InChIKey: UKKGUZPPRNFYIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.45, ALogP 4.64, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CCCN(CC)CC#Cc1ccc(C)cc1
InChIKey: LNJJQOSBUJHSNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 215.34, ALogP 3.08, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCCCc1cccc(CCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: LKQPAEVQGIUZTD-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 262.46, ALogP 4.76, HBA 0, HBD 0, PSA 3.88, QED 0.42
Compound (SMILES): CCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: KMPCZLNFQMLYBG-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 290.51, ALogP 5.54, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CCCCCCCCc1cccc(CCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: WREYEZBJHZZDCA-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 318.57, ALogP 6.32, HBA 0, HBD 0, PSA 3.88, QED 0.28
Compound (SMILES): CCCCCCCCCc1cccc(CCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: HWLIXBXTJGJDEH-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.62, ALogP 7.1, HBA 0, HBD 0, PSA 3.88, QED 0.22
Compound (SMILES): CCCCCCCCCCc1cccc(CCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: ZCADNUAMGGLQKM-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 374.68, ALogP 7.88, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCCCCCCc1cccc(CCCCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: UOXYRBJVAYARRL-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.79, ALogP 9.44, HBA 0, HBD 0, PSA 3.88, QED 0.13
Compound (SMILES): CCCCCCCCCCC#Cc1cccc(C#CCCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: DJXFUCPKCYJKPD-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 4258 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.72, ALogP 8.28, HBA 0, HBD 0, PSA 3.88, QED 0.14
Compound (SMILES): C[n+]1c(CCc2ccc(-c3ccccc3)cc2)cccc1CCc1ccc(-c2ccccc2)cc1
InChIKey: KTBXNBMNRZYNEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.64, ALogP 7.42, HBA 0, HBD 0, PSA 3.88, QED 0.21
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1
InChIKey: SSMUXZNGWKTWKM-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.44, ALogP 0.5, HBA 9, HBD 4, PSA 158.25, QED 0.49
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1
InChIKey: LXDDQHJOKPIMHL-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.43, ALogP 1.27, HBA 9, HBD 3, PSA 138.95, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: LAXFSYWLDNVHAQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.42, ALogP 2.42, HBA 8, HBD 3, PSA 115.16, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: OJIZWYHRIATBCQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.43, ALogP 2.33, HBA 8, HBD 3, PSA 115.16, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)F)n1
InChIKey: NWMDWLCOCSMMJB-YPMHNXCESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.41, ALogP 2.37, HBA 8, HBD 3, PSA 109.37, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCC(F)(F)C[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: WVWMFKYDECUCDN-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.4, ALogP 2.66, HBA 8, HBD 3, PSA 115.16, QED 0.52
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)(F)F)n1
InChIKey: KLEFXFCLFPWNDA-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.37, ALogP 1.91, HBA 8, HBD 2, PSA 106.37, QED 0.6
Compound (SMILES): Cc1ccccc1-c1ccc(C#Cc2cccc(C#Cc3ccc(-c4ccccc4C)cc3)[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: JSCXVIYSYVZCSX-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 474.63, ALogP 7.26, HBA 0, HBD 0, PSA 3.88, QED 0.19
Compound (SMILES): Cc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(C)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIKey: SOUGBZTWGPKHGV-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.63, ALogP 7.26, HBA 0, HBD 0, PSA 3.88, QED 0.19
Compound (SMILES): COc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIKey: RGZYVLDMDABDBK-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.63, ALogP 6.66, HBA 2, HBD 0, PSA 22.34, QED 0.2
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: BYBKECUVOKLFPJ-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 515.46, ALogP 7.95, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): Cc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DHSPIKQYPLRMDQ-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.63, ALogP 7.26, HBA 0, HBD 0, PSA 3.88, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(OC)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: HKICHFGDUNWGML-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 506.63, ALogP 6.66, HBA 2, HBD 0, PSA 22.34, QED 0.2
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: AONRPZKHWLJTQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 478.57, ALogP 6.06, HBA 2, HBD 2, PSA 44.34, QED 0.24