lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: PCUYRJPAAXXRSG-NYHFZMIOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 450.35, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: OALZCBAIPRRJJG-QKKBWIMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.4, ALogP 4.61, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: DNGAQKDEHIEQAQ-AOMKIAJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 432.36, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: BAOWDLOLYGOWOE-GHMZBOCLSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: Recombinant CDK4 and CycD1-GST fusion proteins, purified from baculovirus-infected insect cells (Sf9), were purchased from ProQinase GmbH, Freiburg. CDK4/CycD1 (250 ng/measuring point) was incubated for 3 hours at 22 C. in the presence of different concentrations of test substances (0 uM, and within the range 0.001-10 uM) in 31 ul of assay buffer [50 mM Hepes pH 7.0; 2.5 mM MnCl; 0.05 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.25 uM adenosine trisphosphate (ATP); 0.5 uM biotinylated myelin basic protein (bio-MPB, GE Healthcare); 0.05 uCi/measuring point 33P-gamma ATP; 0.005% NP40; 0.025% bovine serum albumin; 3% dimethyl sulphoxide]. The reaction was stopped by adding 50 ul of stop-mix [100 uM ATP; 10 mM EDTA pH 8.0; 0.2% Triton X100; 0.125 mg of streptavidin-SPA Beads (GE Healthcare)]. After incubation for 10 min at room temperature, the SPA beads were pelleted by centrifugation (10 min; 1500 g).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.44, ALogP 3.32, HBA 7, HBD 2, PSA 101.41, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: Recombinant CDK4 and CycD1-GST fusion proteins, purified from baculovirus-infected insect cells (Sf9), were purchased from ProQinase GmbH, Freiburg. CDK4/CycD1 (250 ng/measuring point) was incubated for 3 hours at 22 C. in the presence of different concentrations of test substances (0 uM, and within the range 0.001-10 uM) in 31 ul of assay buffer [50 mM Hepes pH 7.0; 2.5 mM MnCl; 0.05 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.25 uM adenosine trisphosphate (ATP); 0.5 uM biotinylated myelin basic protein (bio-MPB, GE Healthcare); 0.05 uCi/measuring point 33P-gamma ATP; 0.005% NP40; 0.025% bovine serum albumin; 3% dimethyl sulphoxide]. The reaction was stopped by adding 50 ul of stop-mix [100 uM ATP; 10 mM EDTA pH 8.0; 0.2% Triton X100; 0.125 mg of streptavidin-SPA Beads (GE Healthcare)]. After incubation for 10 min at room temperature, the SPA beads were pelleted by centrifugation (10 min; 1500 g).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): C[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIKey: PAEDTQQTYBULPN-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: Recombinant CDK4 and CycD1-GST fusion proteins, purified from baculovirus-infected insect cells (Sf9), were purchased from ProQinase GmbH, Freiburg. CDK4/CycD1 (250 ng/measuring point) was incubated for 3 hours at 22 C. in the presence of different concentrations of test substances (0 uM, and within the range 0.001-10 uM) in 31 ul of assay buffer [50 mM Hepes pH 7.0; 2.5 mM MnCl; 0.05 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.25 uM adenosine trisphosphate (ATP); 0.5 uM biotinylated myelin basic protein (bio-MPB, GE Healthcare); 0.05 uCi/measuring point 33P-gamma ATP; 0.005% NP40; 0.025% bovine serum albumin; 3% dimethyl sulphoxide]. The reaction was stopped by adding 50 ul of stop-mix [100 uM ATP; 10 mM EDTA pH 8.0; 0.2% Triton X100; 0.125 mg of streptavidin-SPA Beads (GE Healthcare)]. After incubation for 10 min at room temperature, the SPA beads were pelleted by centrifugation (10 min; 1500 g).
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.43, ALogP 3.18, HBA 7, HBD 2, PSA 101.41, QED 0.74
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2
InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant TNKS2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.35, ALogP 2.39, HBA 5, HBD 2, PSA 73.38, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-4 induced STAT6 phosphorylation preincubated for 45 mins followed by Il-4 addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: PFDUPXGEXSITJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.52, ALogP 0.97, HBA 8, HBD 3, PSA 133.55, QED 0.59
Compound (SMILES): CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIKey: WCLQUDCFQAVYPS-ACCUITESSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 32560 nM (pChEMBL 4.489999771118164)
Descriptors: MW 362.43, ALogP 5.1, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIKey: ZTMKPXUZAMIYCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.46, ALogP 5.39, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): CNC(=O)/C=C/c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VIZKFHFQFJRUES-RUDMXATFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 347.41, ALogP 4.28, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: QBTXWKOWTNTLRJ-MMTVBGGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: PCUYRJPAAXXRSG-NYHFZMIOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Biological Assay Example 8: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37Â° C. with human recombinant cytochrome P450 2C19.
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 450.35, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: BAOWDLOLYGOWOE-GHMZBOCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: VEGF receptor tyrosine kinase (90 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 uM, and within the range 0.001-10 M) in 30 ul of assay buffer [40 mM Tris/HCl pH 5.5; 10 mM MgCl2; 1 mM MnCl2; 3 uM Na ortho-vanadate; 1.0 mM dithiothreitol; 8 uM adenosine trisphosphate (ATP); 0.96 ug/measuring point poly-(Glu4Tyr); 0.2 uCi/measuring point 33P-gamma ATP; 1.4% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C., the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.44, ALogP 3.32, HBA 7, HBD 2, PSA 101.41, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: VEGF receptor tyrosine kinase (90 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 uM, and within the range 0.001-10 M) in 30 ul of assay buffer [40 mM Tris/HCl pH 5.5; 10 mM MgCl2; 1 mM MnCl2; 3 uM Na ortho-vanadate; 1.0 mM dithiothreitol; 8 uM adenosine trisphosphate (ATP); 0.96 ug/measuring point poly-(Glu4Tyr); 0.2 uCi/measuring point 33P-gamma ATP; 1.4% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C., the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): C[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIKey: PAEDTQQTYBULPN-SNVBAGLBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: VEGF receptor tyrosine kinase (90 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 uM, and within the range 0.001-10 M) in 30 ul of assay buffer [40 mM Tris/HCl pH 5.5; 10 mM MgCl2; 1 mM MnCl2; 3 uM Na ortho-vanadate; 1.0 mM dithiothreitol; 8 uM adenosine trisphosphate (ATP); 0.96 ug/measuring point poly-(Glu4Tyr); 0.2 uCi/measuring point 33P-gamma ATP; 1.4% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C., the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 419.43, ALogP 3.18, HBA 7, HBD 2, PSA 101.41, QED 0.74
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2
InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 317.35, ALogP 2.39, HBA 5, HBD 2, PSA 73.38, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 in human whole blood assessed as inhibition of IL-6 induced STAT3 phosphorylation preincubated for 45 mins followed by Il-6 addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: PFDUPXGEXSITJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.52, ALogP 0.97, HBA 8, HBD 3, PSA 133.55, QED 0.59
Compound (SMILES): CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIKey: WCLQUDCFQAVYPS-ACCUITESSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 362.43, ALogP 5.1, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIKey: ZTMKPXUZAMIYCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.46, ALogP 5.39, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): CNC(=O)/C=C/c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VIZKFHFQFJRUES-RUDMXATFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.41, ALogP 4.28, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: QBTXWKOWTNTLRJ-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 19.54 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: PCUYRJPAAXXRSG-NYHFZMIOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.35, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2
InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse recombinant PARP-2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 317.35, ALogP 2.39, HBA 5, HBD 2, PSA 73.38, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 homodimer in human whole blood assessed as inhibition of GM-CSF induced STAT5 phosphorylation preincubated for 45 mins followed by GM-CSF addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: PFDUPXGEXSITJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.52, ALogP 0.97, HBA 8, HBD 3, PSA 133.55, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: PCUYRJPAAXXRSG-NYHFZMIOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 450.35, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged recombinant human CDK2/GST-tagged human cyclin E expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2
InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 317.35, ALogP 2.39, HBA 5, HBD 2, PSA 73.38, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical Assay: The biochemical JAK family enzyme binding assays carried out at DiscoveRx.
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical Assay: The biochemical JAK family enzyme binding assays carried out at DiscoveRx.
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Biochemical Assay: The biochemical JAK family enzyme binding assays carried out at DiscoveRx.
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Biochemical Assay: The biochemical JAK family enzyme binding assays carried out at DiscoveRx.
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: High ATP Caliper Endpoint Assay: JAK1 enzyme (Invitrogen) stock solution is made up at 5.2 uM in sterile water. JAK1 enzyme stock is diluted to 20 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma) with the addition of one protease tablet per 25 mls buffer (Roche). ATP is made up at 10 mM stock in sterile water and diluted to 5 mM in assay buffer. Peptide H236 (Caliper Life Sciences) is made up at 1.5 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 10 nM. Compound and enzyme are pre-incubated for 30 minutes at room temperature.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood lymphocytes assessed as inhibition of IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/TYK2 in human whole blood lymphocytes assessed as inhibition of IL-23 induced STAT3 phosphorylation preincubated for 45 mins followed by IL23 addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-4 induced STAT6 phosphorylation preincubated for 45 mins followed by Il-4 addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human whole blood assessed as inhibition of IL-6 induced STAT3 phosphorylation preincubated for 45 mins followed by Il-6 addition and measured after 20 mins by flow cytometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JLMIHNJHBAEFKC-NXEZZACHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged recombinant human CDK2/GST-tagged human cyclin E expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.4, ALogP 2.79, HBA 7, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: NKKNGELLXVETMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.4, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): CN(C)CCNc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: ZLOCQIMHVPMQBX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 317.4, ALogP 3.3, HBA 5, HBD 1, PSA 53.94, QED 0.46
Compound (SMILES): Cn1cc(N2C(=O)c3nc(Nc4ccccc4)ncc3C2(C)C)cn1
InChIKey: YPECJLXVOHVFQQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 2.85, HBA 6, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2)ccc1O
InChIKey: VSGPSYDEYPXHFA-CXUHLZMHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.27, ALogP 2.99, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCCC=CCCO2
InChIKey: ZVYLYYBRLJOHMS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)nc2)c1
InChIKey: GKBPGYZQAFOWNL-BWDMCYIDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.51, ALogP 5.93, HBA 4, HBD 1, PSA 68.65, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](NS(C)(=O)=O)C(=O)NCCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: AKISYNXNLQGAGL-NDEPHWFRSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 692.69, ALogP 5.2, HBA 9, HBD 2, PSA 124.44, QED 0.15
Compound (SMILES): COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(F)c(C)c3Cl)CC2)cc1
InChIKey: MWTFJVURBZQCAG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.94, ALogP 5.28, HBA 6, HBD 1, PSA 87.95, QED 0.37
Compound (SMILES): Clc1c(OCc2ccc(-c3ccccc3)cc2)ccn2c(CC3CC3)nnc12
InChIKey: HXUBAOHIYUZXCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 389.89, ALogP 5.58, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3ccccc3)ncc21
InChIKey: FEUYQCFUSRLTRF-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.44, ALogP 4.18, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)cc1
InChIKey: JUYVBCATYWASPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: PINVBIOHURQBSS-SFTDATJTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(N3CCN(CCCN(C)C)CC3)cc1)C2
InChIKey: JDPBLICIWNLZSK-JWGURIENSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellmans method
Measurement: IC50 = 4895 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.6, ALogP 3.6, HBA 6, HBD 0, PSA 45.25, QED 0.57
Compound (SMILES): OC/C=N/Nc1nncc2ccccc12
InChIKey: FSBPHZBQDJSOLL-VZUCSPMQSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 202.22, ALogP 1.02, HBA 5, HBD 2, PSA 70.4, QED 0.58
Compound (SMILES): O=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: JGCAWTYGXUDFDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3ccncc3)[nH]c2n1
InChIKey: IULZFQDVDXUMFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccc([N+](=O)[O-])o3)CC2)c2ccccc21
InChIKey: QJGFINOWEIVVRR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.41, ALogP 1.04, HBA 8, HBD 1, PSA 112.17, QED 0.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-WBNPGJJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2)CC1
InChIKey: NQUKOQARFOAHTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.39, ALogP 4.6, HBA 7, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MUMOGPKSBMJVAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 70640 nM (pChEMBL 4.150000095367432)
Descriptors: MW 459.46, ALogP 4.45, HBA 7, HBD 2, PSA 139.77, QED 0.41
Compound (SMILES): Clc1c(OCCc2ccccc2)ccn2c(CC3CC3)nnc12
InChIKey: HUKLBCKGOFIXBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 327.81, ALogP 3.96, HBA 4, HBD 0, PSA 39.42, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1
InChIKey: JTIHASXXLJXMQA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 538.59, ALogP 4.99, HBA 6, HBD 3, PSA 113.32, QED 0.17
Compound (SMILES): CN(CCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: AFWXZBBWSCOFSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.71, ALogP 4.91, HBA 6, HBD 0, PSA 48.79, QED 0.28
Compound (SMILES): Clc1cccc(Cl)c1-c1ccn2c(C3CCCCCC3)nnc2c1
InChIKey: ZWACCKUOIPVNOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production by high throughput screening assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.29, ALogP 6.14, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: BRCHSRCZNYQTCR-MFKUBSTISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.56, ALogP 1.73, HBA 9, HBD 0, PSA 121.1, QED 0.37
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(SC)cc3)n2)cc1
InChIKey: RIYJGRWEXRVZGL-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 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.55, ALogP 5.26, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc(Br)c4)n3n2)cc1
InChIKey: HJVXJIWHTZJQSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: TWUKBBKXCGAJGO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 5.38, HBA 7, HBD 1, PSA 91.16, QED 0.35
Compound (SMILES): OC/C=N/Nc1ccc(F)cc1
InChIKey: STERECZFJHNVBC-BJMVGYQFSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 168.17, ALogP 1.22, HBA 3, HBD 2, PSA 44.62, QED 0.53
Compound (SMILES): O=c1c2ccccc2c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: MBONXCLAMMNLIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 567.45, ALogP 6.62, HBA 7, HBD 0, PSA 73.39, QED 0.21
Compound (SMILES): COc1cncc(/C=C(\C#N)c2c[nH]c3ccc(OC)cc23)c1
InChIKey: STQBPXCDUFKVOP-WLRTZDKTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCCC3)cc2OC(=O)N2CCCCC2)cc1
InChIKey: ZTAKHXSJKZNPTR-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 32440 nM (pChEMBL 4.489999771118164)
Descriptors: MW 505.62, ALogP 5.62, HBA 6, HBD 0, PSA 79.39, QED 0.37
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4c(c3)OCO4)c2s1
InChIKey: DZZJBUMZZFFKTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.44, ALogP 4.25, HBA 5, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2NC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
InChIKey: YEDLGSGWZKSCHJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.47, ALogP 4.31, HBA 7, HBD 1, PSA 121.86, QED 0.41
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIKey: NUULJRBDTRBNRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 63930 nM (pChEMBL 4.190000057220459)
Descriptors: MW 414.47, ALogP 4.55, HBA 5, HBD 2, PSA 96.63, QED 0.47
Compound (SMILES): OC[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1
InChIKey: VMHAGOQRZSEUCK-HKUYNNGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 16730 nM (pChEMBL 4.78000020980835)
Descriptors: MW 467.58, ALogP 2.87, HBA 6, HBD 4, PSA 97.79, QED 0.32
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: DGGUHFSQGSCQFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.35, ALogP 2.92, HBA 8, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc(C#N)ccc1OCCN1CCOCC1
InChIKey: GZMXSTUKASDCMA-WGOQTCKBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.55, ALogP 1.44, HBA 10, HBD 0, PSA 136.32, QED 0.34
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: OIJZOMROXRCIKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 3381 nM (pChEMBL 5.46999979019165)
Descriptors: MW 410.27, ALogP 3.93, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CCN(CC)CCCNc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: RISWDIZQFXOZCB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359.48, ALogP 4.48, HBA 5, HBD 1, PSA 53.94, QED 0.3
Compound (SMILES): O=C(O)CCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: CYBKDJDKNIZVAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46