lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: CRSDIJKYSOUKQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: CBGWOWSQMCIROE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.31, ALogP 1.87, HBA 8, HBD 2, PSA 137.09, QED 0.55
Compound (SMILES): CN(c1cnc2nc(N)nc(N)c2c1)c1cccc2ccccc12
InChIKey: QNASXWBMQABDSW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): CN(c1cnc2nc(N)nc(N)c2c1)c1cc(F)ccc1F
InChIKey: WXYWNFGIXCPAJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.29, ALogP 2.24, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CN(c1cc(F)c(F)c(F)c1)c1cnc2nc(N)nc(N)c2c1
InChIKey: RYXUPKGYPPPMSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.28, ALogP 2.37, HBA 6, HBD 2, PSA 93.95, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AHYCTVUVTZKPOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AVLZXGPNSNUAOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.49, ALogP 1.69, HBA 7, HBD 3, PSA 158.8, QED 0.39
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JDIGFAGHWNBGPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 489.97, ALogP 2.73, HBA 7, HBD 3, PSA 158.8, QED 0.35
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YDJOCTZRWDYNJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 524.41, ALogP 3.38, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DGPLKIFFYFAJEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.96, ALogP 2.87, HBA 7, HBD 3, PSA 158.8, QED 0.34
Compound (SMILES): CCC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ODSOYVBTFLGOHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.99, ALogP 3.12, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DLDDCGAZVYQHHN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 499.57, ALogP 2.47, HBA 8, HBD 3, PSA 168.03, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: BJEUXFJYQJIXBY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.58, ALogP 3.05, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccc(S(C)(=O)=O)cc3)cn1)C2
InChIKey: WZLWVBSNBCURMT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.58, ALogP 3.05, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccncc3C#N)cn1)C2
InChIKey: HWNIBXURQQWAOI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.49, ALogP 2.91, HBA 8, HBD 0, PSA 104.47, QED 0.74
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OC3CC(F)(F)C3(F)F)CC2)nc1
InChIKey: XIRILMVYBXFZOO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.4, ALogP 2.62, HBA 8, HBD 0, PSA 104.47, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)OC2CC(F)(F)C2(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: DFBQZZNEWIABJW-FWJOYPJLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.42, ALogP 3.01, HBA 8, HBD 0, PSA 104.47, QED 0.6
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OC2CC(F)(F)C2(F)F)nc1
InChIKey: LUAODEFLCKGFIR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.43, ALogP 3.15, HBA 8, HBD 0, PSA 104.47, QED 0.59
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.37, ALogP 2.14, HBA 8, HBD 0, PSA 104.47, QED 0.72
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1
InChIKey: SFQBQYYGWHSCJC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)CC2)no1
InChIKey: TVBGGIHNBOONNF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.45, ALogP 2.16, HBA 10, HBD 0, PSA 117.09, QED 0.6
Compound (SMILES): CC(C)c1nc(N2C3CCC2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1
InChIKey: XWHMJALQCFBYAY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.49, ALogP 2.69, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1
InChIKey: VQQSHXDVKOUEBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 338.43, ALogP 3.93, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Cl)cc2c(=O)s1
InChIKey: RKCCGKZSUPERQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Br)cc2c(=O)s1
InChIKey: CHIDPRFFMYMGQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.3, ALogP 4.38, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2cc(Cl)ccc2c(=O)s1
InChIKey: FWNYCNZFSIUYOA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccsc2c(=O)s1
InChIKey: PTIAQKMBSAVDRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
InChIKey: IYRBFSDYGUWBKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1sc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1C
InChIKey: MTHSIXCBKRNQNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.49, ALogP 4.3, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: MCRDXGMMTOOMMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.27, ALogP 4.53, HBA 4, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1F)Nc1nc2ccccc2c(=O)s1
InChIKey: LFCHBFYVTBLJSK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 328.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1Br)Nc1nc2ccccc2c(=O)s1
InChIKey: DYLRLQKNGUWTPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.27, ALogP 3.99, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: CIQHHSCFGBYAIB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.8, ALogP 3.33, HBA 5, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: GKNGOLCROAILJV-MDZDMXLPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.39, ALogP 3.32, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: JLBHAAHMHBHDFS-CMDGGOBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.81, ALogP 3.96, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LPEUVWWGKXQKNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.37, ALogP 2.66, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: QMBOZLGNPMVERZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1cccc(CCCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: SHLPQUHKONZOAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: HNPMZWFOPYYMAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: PASYOYBOSIYDEU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: BOVKXVYCLYUDJU-RMKNXTFCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.39, ALogP 3.7, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(/C=C/CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LBUAUZQZSWNSDK-FNORWQNLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 352.42, ALogP 3.71, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): O=C(C/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: VFVRYMSPQLJZMY-GQCTYLIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.83, ALogP 4.35, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: ZKUGUZINKMZKQP-ONEGZZNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.28, ALogP 5.01, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: GHYFLKZMAHTBNE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [35S]-GTPgammaS from CRTH2 receptor (unknown origin) expressed in CHOK1 cell membrane after 1 hr by liquid scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.49, ALogP 4.6, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: FDCKDXZISZRERO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 15.37 nM (pChEMBL 7.809999942779541)
Descriptors: MW 727.72, ALogP 8.01, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FBHDYYFOUQYWAU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of heat 45 degC-induced activity after 5 mins by FLIPR assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.52, ALogP 4.61, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: WGLMBRZXZDAQHP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.52, ALogP 6.3, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(F)cc12
InChIKey: CRWCYVOHVXAEMF-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.62, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1
InChIKey: YPWQFVMQCFSLCP-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12
InChIKey: NERXNBIHCGOYFQ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Br)ccc12
InChIKey: INQYLMGAPQGWDT-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Cl)cccc12
InChIKey: GVEVKFYZSMHFEB-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12
InChIKey: KEZAZIKPPLGXGR-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cncc2ccccc12
InChIKey: YNGPRBCXHBASGU-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ncccc12
InChIKey: XSKKWTLPSOKUFE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12
InChIKey: DSIXHJMXKMIOFX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccncc12
InChIKey: HADDFSYWKHROFL-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cccnc12
InChIKey: DTZGFBWXCPGCKM-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12
InChIKey: JUEILIJRHXPVKI-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.41, HBA 3, HBD 2, PSA 88.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1
InChIKey: DLKKIDNRLYBRGP-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.41, HBA 3, HBD 2, PSA 88.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1ccc2ccccc2c1
InChIKey: GLMWHSHSMVDUQV-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.85, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1cccc2ccccc12
InChIKey: VRVJKJRGXAIUNH-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.85, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccc2ccccc12
InChIKey: WVPYKTIDGGNPHQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.01, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)COc1cccc2ccccc12
InChIKey: GXTNNLMFNYTVNV-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)COc1ccc2ccccc2c1
InChIKey: CODCBQWQVMLWTN-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: HRIKQHHODIYSSE-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.41, ALogP 1.63, HBA 4, HBD 1, PSA 90.27, QED 0.91
Compound (SMILES): N#Cc1ccc(NCC(=O)NCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: FFDPUUZDAMRRCD-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 0, HBA 6, HBD 2, PSA 121.91, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: UWBZSVXHRVYSEZ-JPVBRBBMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 0.95, HBA 4, HBD 2, PSA 93.43, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O
InChIKey: JNHNUZDMIYRMDE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 1.16, HBA 3, HBD 0, PSA 64.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIKey: XTSOTMGJBJQAAZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O
InChIKey: QPYHHKIZAVGBJJ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)nc2ccccc12
InChIKey: KOXPKYHLIKMCPU-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c3ccccc3n2)cc1
InChIKey: ZOZXAKSTNNIXSO-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.47, ALogP 3.15, HBA 5, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2
InChIKey: NSDWPMUKFKHERI-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 2.36, HBA 4, HBD 1, PSA 86.09, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12
InChIKey: SFRHBBXTBPBKRA-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Cl)c12
InChIKey: ALYYADQHQGUFHD-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: XTSDSKNXFWPJCS-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12
InChIKey: KPLYEVMFCDTZKW-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12
InChIKey: VSNIZLIYSJARCU-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.34, ALogP 2.38, HBA 5, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YYYUBLPWJUJOSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-arachidonoyldopamine-induced activity after 5 mins by FLIPR assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 491.51, ALogP 4.07, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)cc1
InChIKey: QZZBJIXIULKRDH-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.51, ALogP 3.53, HBA 4, HBD 4, PSA 128.36, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)nc1
InChIKey: RYJGACKGNMUBMP-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)NO
InChIKey: QTUCHEGSWFEUBW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 230.25, ALogP -0.53, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccccc1)NO
InChIKey: CWDYQHCEZVYJNX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 258.3, ALogP -0.35, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: FTQOZDRDOVWSBK-GFCCVEGCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.36, ALogP 0.53, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(CCS(=O)(=O)NCC(=O)NO)cc1
InChIKey: LMKSZZKXCRCXFM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.33, ALogP -0.34, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1ccc(CCS(=O)(=O)N2CCC[C@H]2C(=O)NO)cc1
InChIKey: BLXHYKZAZZIQOC-ZDUSSCGKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.39, ALogP 0.54, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc(Oc2ccccc2)cc1)NO
InChIKey: JXZUMXBHWMKALL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.4, ALogP 1.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccc(Oc2ccccc2)cc1
InChIKey: PLJKONSYASWBHO-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 390.46, ALogP 2.32, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(O)CNS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: AMHJUVNJSCPYSD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.38, ALogP 1.9, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: UIMOJSHBVUUXAE-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.46, ALogP 2.2, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO
InChIKey: AQWIHDVVCANJLS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.31, ALogP -0.62, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
InChIKey: XYXRFODFDUOQKS-NSHDSACASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.37, ALogP 0.26, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc(Cl)s1)NO
InChIKey: DOZFSSIRRROWRF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.77, ALogP 0.37, HBA 5, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(O)CNS(=O)(=O)CCc1ccc(Cl)s1
InChIKey: OEXQBZKLEMTXMU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 283.76, ALogP 0.95, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc(Cl)s1
InChIKey: YJKZJSXUMXIJNB-VIFPVBQESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 338.84, ALogP 1.24, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIKey: UYVXUYVAIIWBSW-LURJTMIESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 295.77, ALogP 1.64, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2-c2ccncc2)c1
InChIKey: MQMPXSFPENXIAB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.48, ALogP 4.85, HBA 3, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(C3=CCOCC3)[nH]2)cc1
InChIKey: GKDZPOYCEMCTRX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.46, ALogP 4.42, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2C2=CCOCC2)c1
InChIKey: YICIDIWXXPLPQY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 378.5, ALogP 4.59, HBA 3, HBD 1, PSA 60.97, QED 0.68