lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIKey: JIGAHDXVFLETEY-UHFFFAOYSA-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.51, ALogP 5.75, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1
InChIKey: APXVOQGYSIFTDK-UHFFFAOYSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: LCXYLIPRSBIJIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 414.44, ALogP 1.66, HBA 7, HBD 1, PSA 111.54, QED 0.37
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: VGSKHFCMGREMKD-RUZDIDTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.6, ALogP 3.75, HBA 7, HBD 2, PSA 127.33, QED 0.17
Compound (SMILES): COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: PFZCXQHRPXBXTI-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 494.53, ALogP 1.99, HBA 8, HBD 2, PSA 140.22, QED 0.22
Compound (SMILES): COC(=O)CC[C@@H](NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
InChIKey: KVBMVFBQTPCVFF-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.53, ALogP 1.98, HBA 9, HBD 1, PSA 137.84, QED 0.27
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: LKPDYIDWRMNYMP-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.5, ALogP 2.53, HBA 7, HBD 0, PSA 102.75, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: RFZWCDJCCQBGPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.41, ALogP 1.57, HBA 6, HBD 2, PSA 122.54, QED 0.48
Compound (SMILES): CCCNCc1cc2ccccc2oc1=O
InChIKey: CJBPGDPRUYWCPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 217.27, ALogP 2.29, HBA 3, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2cc1CN1CCCC1
InChIKey: ZONOLZRPBGXBSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 2.3, HBA 5, HBD 0, PSA 76.59, QED 0.49
Compound (SMILES): O=c1oc2ccc(C(F)(F)F)cc2cc1CN1CCCC1
InChIKey: LUDBNRIKUAJOOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.28, ALogP 3.41, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): O=c1oc2ccc(OC(F)(F)F)cc2cc1CN1CCCC1
InChIKey: QHGHRXSCHJBPNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.27, ALogP 3.29, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): Nc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: ORDPXOCNLOPGLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 244.29, ALogP 1.97, HBA 4, HBD 1, PSA 59.47, QED 0.65
Compound (SMILES): COc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: CTEJFLVANVVPLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.3, ALogP 2.4, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1
InChIKey: OHIUQAZROSYCMC-CALCHBBNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 499.49, ALogP 4.78, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc2ccccc2c1
InChIKey: CPWNIYYRTPFXMI-UHFFFAOYSA-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 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2sc(C)nc2c1
InChIKey: OGPWWHGEUOVJDV-UHFFFAOYSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.51, ALogP 4.88, HBA 5, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIKey: FKCCJYOXOMCDTQ-UHFFFAOYSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.52, ALogP 5.08, HBA 5, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): COc1ccc2nc(C)oc2c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1
InChIKey: OESUYCBPTZMHEI-UHFFFAOYSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.52, ALogP 6.07, HBA 4, HBD 0, PSA 55.57, QED 0.39
Compound (SMILES): COc1ccc2nc(C)oc2c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIKey: GANGORLBPWAZNY-UHFFFAOYSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.56, ALogP 5.83, HBA 6, HBD 0, PSA 68.46, QED 0.38
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-BBRMVZONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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/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 = 2 nM (pChEMBL 8.699999809265137)
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/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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.4, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DEODPADYZFXAGB-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.43, ALogP 5.25, HBA 4, HBD 0, PSA 48, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: KGAWITYILIMCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8175 nM (pChEMBL 5.090000152587891)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.45, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(F)c4)n3)cc2nn1C
InChIKey: ZZOSNJKKAQFXHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.41, ALogP 4.32, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Br)c4)n3)cc2nn1C
InChIKey: YKUAGRKABCIADY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.32, ALogP 4.95, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Cl)c4)n3)cc2nn1C
InChIKey: IRVVZUMYOPGENV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.87, ALogP 4.84, HBA 6, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): COc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: SNXQWFNOQWGART-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.45, ALogP 4.19, HBA 7, HBD 1, PSA 68.1, QED 0.56
Compound (SMILES): Cc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: NMYRSMPXUDBLQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.45, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: VQQRGHOPEJXFCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 372.48, ALogP 4.8, HBA 6, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIKey: DISLDMQHUYBNGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 390.52, ALogP 4.91, HBA 7, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(OC(F)(F)F)cc4)n3)cc2nn1C
InChIKey: ODPHGTPEDUIRRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.42, ALogP 5.08, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(F)c2)n1
InChIKey: SMJHQKWSZLGTFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 348.39, ALogP 4.01, HBA 6, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(Cl)c2)n1
InChIKey: IOTXFNLXIBJALS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.84, ALogP 4.53, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): COc1cccc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
InChIKey: AFUBCLLWIWQXNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.42, ALogP 3.88, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIKey: TVLKSGDRIZGJII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.39, ALogP 4.77, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
InChIKey: UMSWUMVMJPEGIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.45, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cnnn3)ccc2O1
InChIKey: ONKGJWWUPAVTGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 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 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 = 29700 nM (pChEMBL 4.53000020980835)
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 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 = 9000 nM (pChEMBL 5.050000190734863)
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 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 = 12000 nM (pChEMBL 4.920000076293945)
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 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 = 4300 nM (pChEMBL 5.369999885559082)
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 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 = 24200 nM (pChEMBL 4.619999885559082)
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 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 = 31900 nM (pChEMBL 4.5)
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 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 = 33500 nM (pChEMBL 4.46999979019165)
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 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 = 13500 nM (pChEMBL 4.869999885559082)
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 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 = 12800 nM (pChEMBL 4.889999866485596)
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 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 = 3400 nM (pChEMBL 5.46999979019165)
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 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 = 10300 nM (pChEMBL 4.989999771118164)
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 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 = 4100 nM (pChEMBL 5.389999866485596)
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 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 = 11000 nM (pChEMBL 4.960000038146973)
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 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 = 5900 nM (pChEMBL 5.230000019073486)
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 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 > 100000 nM (pChEMBL 4)
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 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 = 5000 nM (pChEMBL 5.300000190734863)
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 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 = 3800 nM (pChEMBL 5.420000076293945)
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 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 = 2700 nM (pChEMBL 5.570000171661377)
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 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 = 16400 nM (pChEMBL 4.789999961853027)
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 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 = 9900 nM (pChEMBL 5)
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 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 = 17500 nM (pChEMBL 4.760000228881836)
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 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 = 6700 nM (pChEMBL 5.170000076293945)
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 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 > 100000 nM (pChEMBL 4)
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 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 = 5400 nM (pChEMBL 5.269999980926514)
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 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 = 16300 nM (pChEMBL 4.789999961853027)
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 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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.79, ALogP 3.24, HBA 5, HBD 1, PSA 72.7, QED 0.75