lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-WBVITSLISA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-GWHBCOKCSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to IRAK1 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by HPLC method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: LHHXAEJJIUSSCP-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: UXGUJALWZMMZLG-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 481.62, ALogP 6.11, HBA 5, HBD 1, PSA 70.87, QED 0.37
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to IRAK4 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-Lys (trifluroacetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RRSSGWLYNZHLSI-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 503.57, ALogP 5.8, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to IRAK4 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by HPLC method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at sodium channels human Nav1.5 expressed in HEK293 cells by Electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835H mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: UXGUJALWZMMZLG-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 481.62, ALogP 6.11, HBA 5, HBD 1, PSA 70.87, QED 0.37
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluroacetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RRSSGWLYNZHLSI-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 503.57, ALogP 5.8, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by HPLC method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Agonist activity at recombinant human Nav1.5 late expressed in HEK293 cells by Electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835V mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: UXGUJALWZMMZLG-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.62, ALogP 6.11, HBA 5, HBD 1, PSA 70.87, QED 0.37
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835H mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-Lys (trifluroacetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RRSSGWLYNZHLSI-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 503.57, ALogP 5.8, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835H mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of recombinant human N-terminal GST-tagged MAP4K2 (1 to 820 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC and ATP addition and measured after 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Antagonist activity at potassium channels hKv4.3/hKChiP2 expressed in HEK293 cells by Electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835Y mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835V mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 using Boc-Lys (trifluroacetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835V mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition human N-terminal GST-tagged MAP4K4 (1 to 328 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC and ATP addition and measured after 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Antagonist activity at recombinant hKCNQ1/hmink expressed in CHO-K1 cells by Electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835Y mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys (trifluroacetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835Y mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition human N-terminal GST-tagged MAP4K5 expressed in insect cells preincubated for 10 mins followed by fluorescein PKC and ATP addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 182.58 nM (pChEMBL 6.739999771118164)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at recombinant hERG expressed in CHO-K1 cells by Electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/D835V mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of N-terminal GST-tagged human MAP4K6 (1 to 314 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC and ATP addition and measured after 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/F691L mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/D835V mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human STAT3 using 5-FAM-G(pTyr)LPQTV-NH2 as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by fluorescent polarization based binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/D835V mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of N-terminal His-tagged human TAK1 (1 to 303 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein-MAP2K1 and ATP addition and measured after 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 K663Q mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/F691L mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 ITD/F691L mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd < 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full-length N-terminal GST-fused human IRAK4 (1 to 460 residues) expressed in preincubated for 10 mins followed by ULight-p70S6K (Thr389) peptide and ATP addition and measured after 30 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 N841I mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 K663Q mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 K663Q mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length human ZAP70 (1 to 619 residues) expressed in baculovirus expression system preincubated for 10 mins followed by ULight-TK peptide and ATP addition measured after 30 mins by plater reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 R834Q mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 N841I mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 N841I mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full-length GST-fused human SYK (1 to 635 residues) expressed in baculovirus expression system preincubated for 10 mins followed by ULight-TK peptide and ATP addition measured after 30 mins by plater reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of NanoLuc-fused IRAK4 (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 R834Q mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 R834Q mutant (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by DiscoverX KINOMEscan assay
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human JAK1 (850 to 1154 residues) expressed in baculovirus expression system preincubated for 10 mins followed by ULight-JAK-1 (Tyr1023) and ATP addition and measured after 30 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of NanoLuc-fused IRAK4 (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of NanoLuc-fused IRAK4 (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-fused human FLT3 (564 to 993 residues) expressed in baculovirus expression system preincubated for 10 mins followed by Fluorescein-Poly GT and ATP addition and measured after 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/Cyclin E1 preincubated for 10 mins followed by ULight-4E-BP1 (Thr37/46) and ATP addition for 30 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant human N-terminal GST-fused LYNa (1 to 512 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein-poly GT and ATP addition for 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant N-terminal GST-fused human LCK (1 to 509 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein-poly GT and ATP addition for 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2Cc3ccccc3C2)c(Cl)c1Cl
InChIKey: KBGSZMLZJAEWRM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.32, ALogP 3.67, HBA 6, HBD 3, PSA 111.7, QED 0.42
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: ZKKBMXPIWFMOKF-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCCC(CN)C2)c(Cl)c1Cl.Cl
InChIKey: WNULMFZKUJCTMI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 449.35, ALogP 3.24, HBA 6, HBD 4, PSA 128.61, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC(CN)C2)c(Cl)c1Cl.Cl
InChIKey: WPMGXFSICJZQQG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 465.34, ALogP 3.4, HBA 6, HBD 4, PSA 133.04, QED 0.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: MRRVJYUMKYXNHN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 537.4, ALogP 4.28, HBA 7, HBD 3, PSA 136.56, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: XXJDKOPXHSTEEV-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 381.36, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CC[C@H](N)C2)c(Cl)c1Cl.Cl
InChIKey: VBXJZZHWBCVZRS-FVGYRXGTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.29, ALogP 1.69, HBA 7, HBD 4, PSA 137.72, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: RUDIRJFGFNZJEA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.28, ALogP 2.9, HBA 6, HBD 3, PSA 111.82, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: ZLHUZVPBTVMMSQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 551.43, ALogP 4.72, HBA 7, HBD 4, PSA 145.35, QED 0.36
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: LRPSTRPEQAKYBN-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.38, ALogP 1.57, HBA 5, HBD 2, PSA 119.37, QED 0.77
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCN(c3ccccc3)CC2)c(Cl)c1Cl
InChIKey: FLIVATWEKLTCSD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 513.39, ALogP 3.48, HBA 7, HBD 3, PSA 114.94, QED 0.38
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCCC(CNC(=O)OC(C)(C)C)C2)c(Cl)c1Cl
InChIKey: BVTFMXPOHSASHI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 549.46, ALogP 4.8, HBA 7, HBD 4, PSA 140.92, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3c(F)c(F)c(F)c(F)c3F)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: HCGVAASRZBKUCX-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 812.87, ALogP 9.98, HBA 8, HBD 0, PSA 113.04, QED 0.09
Compound (SMILES): COC(=O)[C@H](CCNC(=O)[C@H]1C[C@@H](Cc2ccc3c(n2)NCCC3)C1)NS(=O)(=O)c1ccccc1
InChIKey: VRDQSGWPTIXJQG-KPLVRAHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 500.62, ALogP 2.03, HBA 7, HBD 3, PSA 126.49, QED 0.43
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCN(c3ccccc3)CC2)c(Cl)c1Cl
InChIKey: AYFZRBGEFAQCSL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.39, ALogP 4.55, HBA 6, HBD 3, PSA 110.26, QED 0.36
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2NC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: AJCZLRZBMPFMKD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 551.43, ALogP 5.04, HBA 7, HBD 4, PSA 145.35, QED 0.35
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC2)c(Cl)c1Cl
InChIKey: BIRZKGZNYCKVMP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 422.27, ALogP 3.83, HBA 5, HBD 3, PSA 107.02, QED 0.59
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Cl)c1Cl
InChIKey: ULSGCRIIBMCIAR-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 537.41, ALogP 3.25, HBA 8, HBD 4, PSA 150.03, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCOCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LWMXWPYYEKZIPO-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 759.98, ALogP 7.81, HBA 10, HBD 0, PSA 125.51, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OBJHPDSRCRXSHH-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 746, ALogP 8.82, HBA 9, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NS(C)(=O)=O)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: GTWGCBMMRMTQNC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 475.35, ALogP 2.41, HBA 6, HBD 3, PSA 120.6, QED 0.61
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: VCCAAROHZXJMHQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.44, ALogP 3.64, HBA 8, HBD 4, PSA 150.03, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQTOANUVVZPDEE-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1617.88
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN(C)C)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ODTNNTFLFBDIFM-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 703.92, ALogP 7.65, HBA 9, HBD 0, PSA 116.28, QED 0.2