lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-BBRMVZONSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: PEAXRVOYMYUBCP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.49, ALogP 5.71, HBA 4, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: XYEYHPJZKJCLOW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.4, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: KGAWITYILIMCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.34, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: WGHAJZIWWFYOCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: CETDDZKQFNMZCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: QGHWCGZQVFOHTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIKey: LDZYNAKARVCQBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: NGYUNTRTFWIHLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-RBDMOPTHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: FTXKDYBMOPKENQ-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to GKRP (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.45, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cnnn3)ccc2O1
InChIKey: ONKGJWWUPAVTGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.24, ALogP 0.36, HBA 7, HBD 0, PSA 86.97, QED 0.68
Compound (SMILES): Cc1nnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NIWMAOJUCNCATB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.27, ALogP 0.66, HBA 7, HBD 0, PSA 86.97, QED 0.7
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccccc3)ccc2O1
InChIKey: JTEXTXISPSGJGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 326.34, ALogP 2.02, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): Cc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GVYPZNRMXFBYJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.33, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): Cc1cccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: WGNXLAALLKSXRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.33, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): COc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: RFXJWUVNMUCXBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.36, ALogP 2.03, HBA 8, HBD 0, PSA 96.2, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: SRBAUVSQNXCPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.33, ALogP 3.04, HBA 7, HBD 0, PSA 86.97, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc(Br)c3)ccc2O1
InChIKey: KEPVBTQKDLFTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.23, ALogP 2.78, HBA 7, HBD 0, PSA 86.97, QED 0.61
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)cc3)ccc2O1
InChIKey: RKSHOEXQCPYLMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.78, ALogP 2.68, HBA 7, HBD 0, PSA 86.97, QED 0.65
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(F)c(Cl)c3)ccc2O1
InChIKey: RGPOASFPAYLZKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.77, ALogP 2.81, HBA 7, HBD 0, PSA 86.97, QED 0.64
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)ccc2O1
InChIKey: UNJKFQIAKWNWPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.23, ALogP 3.33, HBA 7, HBD 0, PSA 86.97, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc4ccccc34)ccc2O1
InChIKey: LLJWVCYDXOYUQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 0, PSA 86.97, QED 0.5
Compound (SMILES): Cn1cc2c(Cl)nc(N)nc2n1
InChIKey: RXEQCUCTYQMCHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 183.6, ALogP 0.6, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N)nc2n1
InChIKey: WEEOGHYWTLXMOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 211.66, ALogP 1.64, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1
InChIKey: LMHIMDSMKUKVGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 239.71, ALogP 2.11, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: FRQJCYKNYRQSMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 273.73, ALogP 2.3, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: CDVCEFBBSPIYLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 287.71, ALogP 2.27, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: WYSVCKWYYYLGNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 305.7, ALogP 2.41, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: SUCPDABGOHLZRU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 355.71, ALogP 3.29, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C)nc3n2)cc1
InChIKey: PYUAPSQTISPWRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.74, ALogP 2.58, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: BVHMCXNZSIPWQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.76, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: LQJITLWNERWBOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.75, ALogP 3.45, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: UKZISQOLWHKIAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.76, ALogP 4.33, HBA 5, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C(C)C)nc3n2)cc1
InChIKey: GYLQECNSLIJWMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.79, ALogP 3.62, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: OKVHJSIAWVMLFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.82, ALogP 3.78, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: NAXWFMLBRMYPFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.81, ALogP 3.92, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: DRNOMGVIDWIDSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.82, ALogP 4.8, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(CC(C)(C)C)nc3n2)cc1
InChIKey: AWUMJKVEYLHXEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.85, ALogP 4.09, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccccc1
InChIKey: UUXZHJLNPFFZJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.83, ALogP 3.97, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(F)cc1
InChIKey: BGZVPALPZNCIET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 395.83, ALogP 4.11, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(C(F)(F)F)cc1
InChIKey: DBUNUXPUIDFPEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.83, ALogP 4.99, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2)cc1
InChIKey: RXHSAYJYEIARQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.86, ALogP 4.28, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): Cn1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: USMJUPVFZQJKFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.82, ALogP 3.5, HBA 6, HBD 0, PSA 80.98, QED 0.39
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: OYLWRVXTMMKXNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.87, ALogP 4.55, HBA 6, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: WMSDTOVBIPFBNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 447.93, ALogP 5.01, HBA 6, HBD 0, PSA 80.98, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: JETGKJKURYOTHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.98, QED 0.25
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: LTVNDZZYQPCVNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 301.74, ALogP 2.2, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: SAPBOGWWNLGWQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 329.79, ALogP 3.24, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: GVLDWQRMURUXOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.85, ALogP 3.71, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: MAUYBIZYWSBKLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.86, ALogP 3.9, HBA 5, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: XYRUTIZVXIKKKU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.43, ALogP 4.32, HBA 7, HBD 1, PSA 99, QED 0.58
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: URTPIOIKUGTKJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.46, ALogP 3.61, HBA 7, HBD 1, PSA 99, QED 0.66
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-INIZCTEOSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: FOKWKBQHMYNDFN-FXAWDEMLSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of GK translocation from nucleus to cytoplasm incubated for 20 mins prior to glucose addition measured after 40 mins
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.5, ALogP 2.34, HBA 6, HBD 2, PSA 99.76, QED 0.67
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 56480 nM (pChEMBL 4.25)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1
InChIKey: ZRAMOXHZLIIJGI-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.52, ALogP 3.01, HBA 7, HBD 1, PSA 83.73, QED 0.78
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccncc2)CC1
InChIKey: QUTSLYJVINTIIL-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: HGMPUSYAOCCRQP-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.51, ALogP 3.75, HBA 6, HBD 2, PSA 113.77, QED 0.47
Compound (SMILES): O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: DJQNMMNQHCULEE-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.61, ALogP 4.02, HBA 7, HBD 2, PSA 113.77, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1OC1CCOCC1
InChIKey: WZBIMVSWUWZIHN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 3% DMSO by SPR assay
Measurement: Kd = 459000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 235.28, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
InChIKey: ZACGKNYCBHUCNI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Displacement of H3K14(Ac) peptide from TIF1alpha bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.43, ALogP 2.93, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ccccc21
InChIKey: XLUFPHQRHPTDJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.38, ALogP 0.74, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) compound co-incubated with substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21
InChIKey: LXISESLTVSOLPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(Cl)ccc21
InChIKey: UJUIPZRMKOMRCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(F)cccc21
InChIKey: NNXWAJVWAVPAPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
InChIKey: IADWZPWKRCWMPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Br)cccc21
InChIKey: VLUJVXBQLNFVKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.28, ALogP 1.5, HBA 5, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XJNOEUSVGFJGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.41, ALogP 1.05, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: BIXKKBQECSTCMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.41, ALogP 0.75, HBA 6, HBD 1, PSA 87.76, QED 0.85
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c1cccc2C(F)(F)F
InChIKey: JVFSDXQBBQIWBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.38, ALogP 1.76, HBA 5, HBD 1, PSA 78.53, QED 0.84
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(OC(F)(F)F)cccc21
InChIKey: NWRXYTMCKVBTKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 424.38, ALogP 1.64, HBA 6, HBD 1, PSA 87.76, QED 0.8
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: WBLYYZMOJFRKFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.48, ALogP 2.41, HBA 5, HBD 1, PSA 78.53, QED 0.71
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccn3)cccc21
InChIKey: QYWBMAVBPPCNAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21
InChIKey: GXZTVBBVCJUSKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21
InChIKey: QFOFHWPQHOESHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): CN1CCN(c2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: RWWRRZNPLVRCJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 438.53, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.74
Compound (SMILES): CN1CCN(Cc2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: PLOZCOMIWYJHAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 452.56, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.71
Compound (SMILES): Cn1c(CC(=O)N2CCc3ccccc32)nc(N2CCOCC2)cc1=O
InChIKey: DALZLCXHMHOFAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.41, ALogP 0.75, HBA 6, HBD 0, PSA 67.67, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1(C)Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XKPMADVSFJYDPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.52, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: CBPIBWZOJGKQSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.41, ALogP 1.3, HBA 5, HBD 1, PSA 78.53, QED 0.9
Compound (SMILES): CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: SONKMXSQGHFTFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.44, ALogP 1.47, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus-infected sf21 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2nc(-c3cccnc3)ccc2=O)CC1
InChIKey: GZYLYULZPDSRRD-XYWHTSSQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.91, ALogP 3.97, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIKey: KXWVCAHIYMQJOK-PPUGGXLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.86, ALogP 3.25, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
InChIKey: XBODCTVRQGLZFY-QBNMFFNISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.95, ALogP 4.86, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIKey: OWHBVKBNNRYMIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of N-terminal His6-tagged human epithelial 15-LOX2 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.53, ALogP 4.42, HBA 7, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4o3)cc2)c1O
InChIKey: PLLGXMASDDMGST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 3.95, HBA 7, HBD 3, PSA 113.69, QED 0.41
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)cn1C(=O)OC(C)(C)C
InChIKey: DUNUNNPYKPJKDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.5, ALogP 5.11, HBA 6, HBD 3, PSA 101.04, QED 0.42
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1.Cl
InChIKey: JDDNWVONMCPKEO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.85, HBA 3, HBD 4, PSA 85.6, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)nc1N
InChIKey: XXEGFBYTULJGTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)c[nH]1
InChIKey: FELABNZLNKGISO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)c[nH]1
InChIKey: ZKBXJZNYYAYGCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N
InChIKey: NZKATIUTLYOQFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66