lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 8 by surface plasmon resonance assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Equus caballus
UniProt: P00917
Assay: Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 8 by surface plasmon resonance assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Equus caballus
UniProt: P00917
Assay: Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Equus caballus
UniProt: P00917
Assay: Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Equus caballus
UniProt: P00917
Assay: Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Equus caballus
UniProt: P00917
Assay: Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to human CDK8 (1 to 464 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2C NMDAR (unknown origin) expressed in Dox-inducible cells by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2D NMDAR (unknown origin) expressed in Dox-inducible cells by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)c(C)n1
InChIKey: GBJZXKAWZPIEBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.89, ALogP 5.95, HBA 5, HBD 0, PSA 52.31, QED 0.4
Compound (SMILES): O=C(Cc1ccc(F)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: SUAPSCJWRRDSDV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.18
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: LIMHWCZODBAXBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 547.46, ALogP 6.21, HBA 4, HBD 4, PSA 112.9, QED 0.18
Compound (SMILES): Cn1nc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: XJVLZMXTKYPEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.43, ALogP 3.08, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): c1ccc(CCN2CCCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: ZPFKAULIVVXNSX-HHHXNRCGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.57, ALogP 5.05, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CC(C)OC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: FGUAQYXGDVSXPL-OFVILXPXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: ZXOKQBYLRUTKSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 500.55, ALogP 6, HBA 6, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
InChIKey: RRELDGDKULRRDM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Cell-free enzyme-linked immunosorbent assay (ELISA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.85, ALogP 4.43, HBA 6, HBD 2, PSA 102.73, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@](C)([C@@H](CC=O)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C
InChIKey: MVGHGSPJECPGKF-YGQHUFLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.46, ALogP 2.86, HBA 8, HBD 0, PSA 109.11, QED 0.39
Compound (SMILES): O=C(O)c1cccc(Cc2c(N3CCSCC3)nn3cc(Cl)ccc23)n1
InChIKey: CJKLYLUSQSEXRX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.88, ALogP 3.22, HBA 6, HBD 1, PSA 70.73, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: WXZGZMXMZGFCPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 571.87, ALogP 7.49, HBA 4, HBD 1, PSA 69.72, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CPQGHYHJXOVVPN-OIJLSCDASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1845.19
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(F)cc3)c(C#N)c2)cc1
InChIKey: AKYRFIRYZNVTIL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.44, ALogP 4.25, HBA 5, HBD 2, PSA 108.29, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: XZEAWNIJCFSFDD-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.42, ALogP 4.32, HBA 5, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CCc1noc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(cn(C)c3C)-n3c(C)nnc32)n1
InChIKey: BDWGOOZSGJOVAP-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of acetylated histone H4 binding to N-terminal His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.92, ALogP 3.96, HBA 8, HBD 0, PSA 86.92, QED 0.48
Compound (SMILES): CC1(COc2cccc3nc(N)nc(N)c23)COC1
InChIKey: GDFYYZWGIBSQIL-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 10.55 nM (pChEMBL 7.980000019073486)
Descriptors: MW 260.3, ALogP 1.21, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCNC/C=C\C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LCUIXXDDIRJQCZ-CYPJIAHCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1520.81
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@H]1C(F)(F)F
InChIKey: KTDHBIYFIPOXLO-SECBINFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.11, ALogP 5.9, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](C)c1ccccc1)B(O)O
InChIKey: NUYQIFLRVLIZGY-YYWHXJBOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.34
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N(CC=C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FQGHEJYYAATQJU-DMJQPPRDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1524.8
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: UQGRKRKTGHNJIB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.66, ALogP 5.07, HBA 8, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccccc2)nc2ccc(O)cc21
InChIKey: ULJLEOMEHOACOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 3952 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.28, ALogP 1.85, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)C3CCOC3)CC2)CC1
InChIKey: XGZLXVXPCIKYEL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 425.58, ALogP 2.43, HBA 6, HBD 0, PSA 53.32, QED 0.75
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: ORKPSOUBYTWGOF-IMRBUKKESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.31, ALogP 4.29, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Sc1cccc2ncccc12
InChIKey: XAXWWYIMGUQNMY-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.23, ALogP 2.52, HBA 2, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(CCF)CC1)cn2S(=O)(=O)c1ccccc1Br
InChIKey: DUXVWQIWPMUIAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.43, ALogP 3.74, HBA 6, HBD 0, PSA 54.78, QED 0.49
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: FLRAUIPYSJIJNW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 252.24, ALogP 0.96, HBA 5, HBD 2, PSA 91.73, QED 0.53
Compound (SMILES): COc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: VXJMKKDFKLQCQL-KRWDZBQOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.54, ALogP 2.08, HBA 9, HBD 1, PSA 105.09, QED 0.68
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: UZHILJDZNOKUEH-VGSWGCGISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.45, ALogP 4.45, HBA 3, HBD 1, PSA 50.69, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nn1
InChIKey: NBQLUWFEXQUNQE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2267.8 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CCOP(=O)(OCC)C(CO)CCCCc1ccccc1
InChIKey: STMXZOFMXPPVCH-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 4.03, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC(C)(O)CCC[C@@H]1C[C@@]12CC[C@H]1[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C
InChIKey: OIENUMIXYKGPQO-PMISCYOVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D receptor (unknown origin) expressed in HEK293 cells co-expressing pCMX-RXRalpha and pCMX-beta-galactosidase assessed as induction of receptor transactivation incubated for 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.59, ALogP 6.2, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIKey: OJVKOEAJTOBXON-NOTUOJBMSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 472.5, ALogP 1.87, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: HVEOATCYMJBJTC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.49, ALogP 3.74, HBA 5, HBD 1, PSA 77.68, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: SLDIYKGJUGCLEE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: IRQCHFVTFWRVCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468, ALogP 3.36, HBA 7, HBD 2, PSA 105.23, QED 0.65
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCO4)c23)CC1
InChIKey: YYLDWCWCEOVUNR-JOQLWKCKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.45, ALogP 3.09, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ncccc23)ccc1O
InChIKey: MESQGHGZZODEQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.35, ALogP 4.05, HBA 7, HBD 2, PSA 114.07, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BMNUPMIMBQHJNT-UYIOFKAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 535.57, ALogP -1.75, HBA 14, HBD 7, PSA 190.78, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: ATXQJHWJJPZSOL-SDHOMARFSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 740.72, ALogP 1.59, HBA 11, HBD 9, PSA 311.61, QED 0.05
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of VX-809-induced corrector activity at CFTR F508del mutant in patient derived human HBE cells
Measurement: EC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): C=CC1CN(CCCCc2ccccc2)CCc2ccc(O)cc21
InChIKey: IDWUXOVPWAEEOT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.46, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: UUIADTOOSQSLSL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.5, ALogP 4.72, HBA 4, HBD 2, PSA 85.44, QED 0.58
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccccc2)n1
InChIKey: MNPXLVXWJKVYMR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.34, ALogP 3.55, HBA 6, HBD 0, PSA 71.27, QED 0.72
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)F)c2)c2ccccc21
InChIKey: UCPZLYBMWTUYQE-DPMMWBKBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.45, ALogP 3.8, HBA 5, HBD 3, PSA 118.69, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc(-c2ccccc2)c1
InChIKey: UCUQQBHYVCVLCY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 358.44, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc(O)cc3)nn12
InChIKey: KDYYLRTXUNFEEP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 268.24, ALogP 0.67, HBA 6, HBD 3, PSA 111.96, QED 0.47
Compound (SMILES): CN1Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIKey: BJXZWHLUHLDGNK-LURJTMIESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from recombinant homomeric rat GluA2 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.25, ALogP -2.11, HBA 6, HBD 3, PSA 121.42, QED 0.57
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCN(C)CC2)c1O
InChIKey: BRXMFUUXNQYNTJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.91, ALogP 2.44, HBA 5, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): O=C(Nc1cncc(Cl)c1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: RKLMJGBBKUANMR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.69, ALogP 5.33, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C
InChIKey: JSXUDEUMWQFINT-VCHYOVAHSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 427.54, ALogP 4.26, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cccc(F)c32)c1
InChIKey: TVUFOCSAPIPYJV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncco1.NC(CO)(CO)CO
InChIKey: RLAFKPWZLDSPFO-DDWIOCJRSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.73, ALogP 2.85, HBA 7, HBD 1, PSA 107.7, QED 0.73
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(C)c2c(=O)[nH]1
InChIKey: HGARPZACWQHBHN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 432.41, ALogP 2.92, HBA 7, HBD 2, PSA 101.1, QED 0.52
Compound (SMILES): c1cc(CC2CCCNC2)c2ccoc2c1
InChIKey: YVIPTKSKHKEASD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.3, ALogP 2.97, HBA 2, HBD 1, PSA 25.17, QED 0.83
Compound (SMILES): COc1cc2nc(N(C)CCN(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LHNQVGYVOOWUCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.54, ALogP 2.15, HBA 8, HBD 1, PSA 65.99, QED 0.72
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: JWJGHZNCLUUCBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.5, ALogP 2.75, HBA 6, HBD 2, PSA 129.18, QED 0.62
Compound (SMILES): O=C1NC(=S)n2c1cc1ccccc1c2=O
InChIKey: CINQTZPMWMGMEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 230.25, ALogP 0.88, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ncccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: OPKIDMJRRILWGI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.42, ALogP 5.81, HBA 4, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): Cc1ccc2nc(-c3ccsc3)c(NCc3ccccc3)n2c1
InChIKey: YRYNTRQHWOBMRZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.43, ALogP 4.98, HBA 4, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2c(C)n[nH]c2C)cc1
InChIKey: WZDQGIOEXHEERP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 355.46, ALogP 4.01, HBA 4, HBD 1, PSA 58.22, QED 0.73