lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
InChIKey: MIMFPXHSEXWCLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1
InChIKey: FQIRYXKZWMEKES-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 667.71, ALogP 6.63, HBA 8, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3 bromodomain 1/2 (P24 to P416 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): Cl.Cl.NCC#Cc1cccnc1
InChIKey: LQWCMVSWOWMABB-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged PCAF (G715 to D831 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.43, ALogP 3.8, HBA 7, HBD 2, PSA 115.45, QED 0.48
Compound (SMILES): CCCc1ccncc1C#CCN.Cl.Cl
InChIKey: XEXZDSSTTXJSIT-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 174.25, ALogP 1.34, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)s1
InChIKey: NRGOUXRZEPWCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc21
InChIKey: ZPFVRLPOKUADTB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged PCAF (G715 to D831 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.31, ALogP 3.39, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) channel desensitization in presence of isothiocyanate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: ZZJIAOWVSKZQGQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1
InChIKey: FQIRYXKZWMEKES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 667.71, ALogP 6.63, HBA 8, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 bromodomain 1 (44 to 168 residues) by BROMOscan assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): Cl.Cl.NCC#Cc1cccnc1
InChIKey: LQWCMVSWOWMABB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 178.15 nM (pChEMBL 6.75)
Descriptors: MW 450.43, ALogP 3.8, HBA 7, HBD 2, PSA 115.45, QED 0.48
Compound (SMILES): CCCc1ccncc1C#CCN.Cl.Cl
InChIKey: XEXZDSSTTXJSIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 174.25, ALogP 1.34, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) channel desensitization in presence of icilin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: ZZJIAOWVSKZQGQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR-3 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 450.43, ALogP 3.8, HBA 7, HBD 2, PSA 115.45, QED 0.48
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3H-CP-55940 from recombinant full length human CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount scintillation counting analysis
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 1/2 long isoform (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR-1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3H-CP-55940 from recombinant full length human CB2 receptor expressed in HEK293 cell membranes after 90 mins by topcount scintillation counting analysis
Measurement: EC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 1 isoform b (N21 to E137 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM probe based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 2 isoform b (K250 to E382 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium level incubated for 5 mins followed by agonist stimulation by Fluo4-AM probe based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 1/2 isoform b (K250 to E382 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Agonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM probe based fluorescence assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human partial length CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Agonist activity at recombinant rat TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM probe based fluorescence assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel, subfamily V, member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: E9PU00
Assay: Agonist activity at recombinant rat TRPV3 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM probe based fluorescence assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM probe based fluorescence assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human partial length ATAD2A (Q981 to R1108 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human partial length ATAD2B (Q955 to R1082 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human partial length BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to human partial length BRD1 (E556 to A688 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human partial length BRD7 (L125 to R254 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to human partial length BRD8 bromodomain 1 (S700 to F854 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to human partial length BRD8 bromodomain 2 (D1095 to F1235 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Binding affinity to human partial length BRPF3 (E588 to G701 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to human partial length FALZ (S2791 to H2911 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human partial length PBRM1 bromodomain 2 (S178 to E291 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human partial length PBRM1 bromodomain 5 (S645 to D766 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human partial length PCAF (G715 to D831 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human partial length SMARCA2 (S1377 to Q1486 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human partial length SMARCA4 (A1448 to S1575 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24 expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain and WD repeat-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSI6
Assay: Binding affinity to human partial length WDR9 bromodomain 2 (A1310 to E1430 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to human partial length BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human PLK4 (M1 to S273 residues) expressed in mammalian expression system
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37