lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1ccc(N)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding human β2-AR (provided by Dr. Brian Kobilka, Stanford Medical Center, Palo Alto, Calif.) were grown in Dulbecco's Modified Eagle Medium (DMEM) containing 10% fetal bovine serum (FBS), 0.05% penicillin-streptomycin, and 400 μg/ml G418 as previously described (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991). The cells were scraped from the 150×25 mm plates and centrifuged at 500×g for 5 minutes. The pellet was homogenized in 50 mM Tris-HCl, pH 7.7, with a Polytron, centrifuged at 27,000×g, and resuspended in the same buffer. The latter process was repeated, and the pellet was resuspended in 25 mM Tris-HCl containing 120 mM NaCl, 5.4 mM KCl, 1.8 mM CaCl2, 0.8 mM MgCl2, and 5 mM glucose, pH 7.4. The binding assays contained 0.3 nM [3H]CGP-12177 in a volume of 1.0 ml. Nonspecific binding was determined by 1 μM propranolol.According to the above-described methods, binding affinities, expressed as Ki values, were determined using membranes obtained from a HEK 293 cell line stably transfected with cDNA encoding human β2-AR (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991) with [3H]CGP-12177 as the marker ligand. The resulting IC50 values and Hill coefficients were calculated for each test compound using GraphPad Prism® software and Ki values were calculated using the Cheng-Prusoff transformation (Biochem Pharmacol 22: 3099-3108, 1973):K i=IC50/(1+L/K d)+  Eqn. 1.Where: L is the concentration of [3H]CGP-12177 and Kd is the binding affinity of the [3H]CGP-12177. Each test compounds was assayed three times.
Measurement: Kd = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@@H](Cc1ccc(N)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-GTNSWQLSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-PIGZYNQJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-APPDUMDISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SZNDQCEHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-QKKBWIMNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SPLOXXLWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-LHSJRXKWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCC[C@@H](C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-YGRLFVJLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@H](C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-HZMBPMFUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@@H](C)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-QMTHXVAHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@H](C)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-IINYFYTJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding human β2-AR (provided by Dr. Brian Kobilka, Stanford Medical Center, Palo Alto, Calif.) were grown in Dulbecco's Modified Eagle Medium (DMEM) containing 10% fetal bovine serum (FBS), 0.05% penicillin-streptomycin, and 400 μg/ml G418 as previously described (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991). The cells were scraped from the 150×25 mm plates and centrifuged at 500×g for 5 minutes. The pellet was homogenized in 50 mM Tris-HCl, pH 7.7, with a Polytron, centrifuged at 27,000×g, and resuspended in the same buffer. The latter process was repeated, and the pellet was resuspended in 25 mM Tris-HCl containing 120 mM NaCl, 5.4 mM KCl, 1.8 mM CaCl2, 0.8 mM MgCl2, and 5 mM glucose, pH 7.4. The binding assays contained 0.3 nM [3H]CGP-12177 in a volume of 1.0 ml. Nonspecific binding was determined by 1 μM propranolol.According to the above-described methods, binding affinities, expressed as Ki values, were determined using membranes obtained from a HEK 293 cell line stably transfected with cDNA encoding human β2-AR (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991) with [3H]CGP-12177 as the marker ligand. The resulting IC50 values and Hill coefficients were calculated for each test compound using GraphPad Prism® software and Ki values were calculated using the Cheng-Prusoff transformation (Biochem Pharmacol 22: 3099-3108, 1973):K i=IC50/(1+L/K d)+  Eqn. 1.Where: L is the concentration of [3H]CGP-12177 and Kd is the binding affinity of the [3H]CGP-12177. Each test compounds was assayed three times.
Measurement: Kd = 56234 nM (pChEMBL 4.25)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): Oc1cc(O)cc([C@@H](O)CNCCc2ccccc2)c1
InChIKey: IQFFDUZWXIAVOU-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 273.33, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Oc1cc(O)cc([C@H](O)CNCCc2ccccc2)c1
InChIKey: IQFFDUZWXIAVOU-MRXNPFEDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 273.33, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: AMZSIFYUTBMXDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PBGXLTDXYAQRQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PGMNREGYAOBCRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.49, ALogP 5.47, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HXLPZGNZHMZDIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.54, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCC(Cc1ccc(OCc2ccccc2)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: ADFJDYBYPYXLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.5, ALogP 5.87, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: BDLLIPYDNFENMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: UGUQWKRCJKSPSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.45, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): COc1ccc(CCC(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WCPLNTGZZYRVIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.35, ALogP 3.66, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PZTNQSXMMTZUAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.38, ALogP 3.91, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BEXZWJKLLDXOCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YKLQIFXBHVFFQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: HCTIJISCCZEGNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.42, ALogP 4.83, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: JSZKCNGJIUQQQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.45, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCCOc1ccc(CC(CCC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: YFOSSOSPJLEQRP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.5, ALogP 6, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC1(C)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O1
InChIKey: WQCFPYAJTXOZMT-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 338.36, ALogP 3.99, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2ccoc12
InChIKey: MXJNLOCPZJNQMY-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.4, ALogP 5.06, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): C=C(C)C(O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: FZUJHUDJFJCWMT-BPARTEKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.49, ALogP 4.5, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): CC(C)=CCc1c([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
InChIKey: WPVMLODCRMLWMB-HXUWFJFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O
InChIKey: SFQIGPZCFNTPOD-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.37, ALogP 3.72, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: UQFQODVSORPELA-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 370.4, ALogP 4.03, HBA 6, HBD 3, PSA 96.22, QED 0.7
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O
InChIKey: BVHLNRAYBCPKOY-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): CC1(C)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc(O)c2O1
InChIKey: RFBNSYVWJNUVHE-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 354.36, ALogP 3.69, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: GZTDFKLABHOHBU-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: PFQMUQWFRINBBG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 338.36, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C=C2
InChIKey: SDUMAACMVUGGAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 368.39, ALogP 4, HBA 6, HBD 2, PSA 85.22, QED 0.83
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O
InChIKey: TVUGLERLRIQATC-BJMVGYQFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 324.38, ALogP 4.21, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: HIWZDJQEQMOAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.52, ALogP 1.04, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: IGPFWGIPXWSKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.55, ALogP 1.05, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UEYXTWVZCSQOIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.97, ALogP 1.7, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: RNWYDLCDLWENRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: PEYDMABUFGPSHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.47
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BCBOERRUIROKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.99, ALogP 2.09, HBA 9, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: WHXRJWMQGMTYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: FDLUDVDKQLZDHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IEQIUDARZAZEMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.58, ALogP 1.82, HBA 9, HBD 0, PSA 77.53, QED 0.46
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: SCNPNBGMTVLCGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.6, ALogP 1.83, HBA 10, HBD 0, PSA 86.76, QED 0.41
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CTEWZVKBSGFDET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.02, ALogP 2.48, HBA 9, HBD 0, PSA 77.53, QED 0.43
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCc2ccccc2C1
InChIKey: VFEZKVLNVJQKMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 397.48, ALogP 1.28, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCc2ccccc2C1
InChIKey: KHEZKNATRNJTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 1.67, HBA 8, HBD 0, PSA 74.29, QED 0.59
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1
InChIKey: XBFHDMFDVXKYEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.51, ALogP 1.67, HBA 8, HBD 0, PSA 74.29, QED 0.55
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1
InChIKey: XHUYYCANNPKLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 425.53, ALogP 2.06, HBA 8, HBD 0, PSA 74.29, QED 0.52
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: NGMZQZCRQLEVTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.47, ALogP -0.06, HBA 8, HBD 1, PSA 88.27, QED 0.65
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: ZOSJGYJNTJABMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.91, ALogP 0.59, HBA 8, HBD 1, PSA 88.27, QED 0.64
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: IZZYMZMFVIGDTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.49, ALogP 0.33, HBA 8, HBD 1, PSA 88.27, QED 0.59
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: CGFQYESPMKJYLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.94, ALogP 0.98, HBA 8, HBD 1, PSA 88.27, QED 0.57
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: BUYJPECXLSATLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 0.18, HBA 7, HBD 1, PSA 85.03, QED 0.71
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1c(C)nc2ccc(Br)cn12
InChIKey: RQBOCCDXZOJXFG-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.32, ALogP 3.32, HBA 7, HBD 1, PSA 118.97, QED 0.35
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn12
InChIKey: DQSIBNADZDTJLK-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.29, ALogP 3.02, HBA 7, HBD 1, PSA 118.97, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnc2ccc(Br)cn12
InChIKey: ZFLTXSSEUQFHCZ-QGMBQPNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.26, ALogP 2.63, HBA 7, HBD 1, PSA 118.97, QED 0.37
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1c(C)nc2ccc(Br)cn12
InChIKey: FYUHZYNBDLUSDY-FYJGNVAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.34, ALogP 3.67, HBA 7, HBD 0, PSA 110.18, QED 0.31
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn12
InChIKey: KKRZFLKUUIPLCW-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 466.32, ALogP 3.36, HBA 7, HBD 0, PSA 110.18, QED 0.33
Compound (SMILES): CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor expressed in HEK cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 251.41, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: VTHDBKWCMXGCAR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.28, ALogP 2.2, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): CCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: RQZGKGURVNBHPS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 2.98, HBA 4, HBD 1, PSA 80.67, QED 0.38
Compound (SMILES): CCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: ZIFGGKAWZJCJSY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.36, ALogP 3.37, HBA 4, HBD 1, PSA 80.67, QED 0.36
Compound (SMILES): CCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: KVMOIGGQFIAKFX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.39, ALogP 3.76, HBA 4, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): CCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: QQXCUACNIJHCDI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.42, ALogP 4.15, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: KAEZUCMIGJWRNA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.47, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: AVCKXTBTQNIPQF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.5, ALogP 5.32, HBA 4, HBD 1, PSA 80.67, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: YQVBLGRCRJBAGX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.53, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: QVTCGJSULDGKCO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 408.58, ALogP 6.49, HBA 4, HBD 1, PSA 80.67, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: ISMLXUVVBRLIPH-KTKRTIGZSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.56, ALogP 6.27, HBA 4, HBD 1, PSA 80.67, QED 0.13
Compound (SMILES): CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: QJAQMNJNQKHFGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA after 60 mins pre-incubation
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.83, ALogP 3.32, HBA 2, HBD 2, PSA 43.42, QED 0.83
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: CLSOANYZXBPPHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA after 60 mins pre-incubation
Measurement: IC50 = 20180 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.86, ALogP 3.71, HBA 2, HBD 2, PSA 43.42, QED 0.84
Compound (SMILES): CCCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: OYZOABKCEIYFIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA after 60 mins pre-incubation
Measurement: IC50 = 29180 nM (pChEMBL 4.539999961853027)
Descriptors: MW 346.89, ALogP 4.1, HBA 2, HBD 2, PSA 43.42, QED 0.82
Compound (SMILES): CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc[nH]1
InChIKey: CJTHMEMTOLJQLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB after 60 mins pre-incubation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 2.68, HBA 3, HBD 2, PSA 52.65, QED 0.86
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc[nH]1
InChIKey: FLVTUMNZUXUUEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB after 60 mins pre-incubation
Measurement: IC50 = 22130 nM (pChEMBL 4.659999847412109)
Descriptors: MW 328.44, ALogP 3.07, HBA 3, HBD 2, PSA 52.65, QED 0.85
Compound (SMILES): CCCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc[nH]1
InChIKey: HDNWRKLZTXZHSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB after 60 mins pre-incubation
Measurement: IC50 = 29130 nM (pChEMBL 4.539999961853027)
Descriptors: MW 342.47, ALogP 3.46, HBA 3, HBD 2, PSA 52.65, QED 0.82
Compound (SMILES): COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc[nH]3)C2)cc1
InChIKey: PYGUTGPRQBDIHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB after 60 mins pre-incubation
Measurement: IC50 = 30120 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.49, ALogP 4.57, HBA 3, HBD 2, PSA 52.65, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BGGTUZUVWQJOOJ-CKWXOEDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1136.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTNOITRQNGWBCW-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1192.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1210.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWPFRWYBVBHLLB-HBTMXKHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1226.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HZMLMXFDGHXQOO-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1192.27
Compound (SMILES): CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ANWNICGWIMZWIK-UPKFDLETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1206.3
Compound (SMILES): c1ccc2c(CCO[C@@H]3CCCC[C@H]3N3CCOCC3)cccc2c1
InChIKey: JQQLXARPNNPHPC-FGZHOGPDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human heart sodium channel Nav1.5 by patch-clamp method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.48, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Clc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCOCC2)cc1Cl
InChIKey: XYNMOULGJNGXPD-QZTJIDSGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human heart sodium channel Nav1.5 by patch-clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.31, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COCOc1ccc2c(c1)OC(c1ccc(OCOC)c(CC=C(C)C)c1)CC2=O
InChIKey: WAKLAEWPUCTBLI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.48, ALogP 4.87, HBA 6, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): O=C1CCN([C@@H]2CCCC[C@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-FGZHOGPDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human heart sodium channel Nav1.5 by patch-clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: NLTOTZSPOYWSSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase by radiometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COCOc1ccc2c(c1)OC(c1ccc(OC)c(CC=C(C)C)c1)CC2=O
InChIKey: PMXICNJVHWCBQZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.46, ALogP 4.89, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1CC=C(C)C
InChIKey: POPCLQBIFPKBMG-BJMVGYQFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 82940 nM (pChEMBL 4.079999923706055)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C
InChIKey: FPCMTBOAYZALFY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COCOc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1CC=C(C)C
InChIKey: XIKWULINJBHHRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 25140 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 4.89, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(O)c(CC=C(C)C)c1)CC2=O
InChIKey: OJJMNWGMJWNEQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OC)c(CC=C(C)C)c1)CC2=O
InChIKey: ILPSUGGEGIEBKX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.43, ALogP 4.92, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): COc1ccc2c(c1)OC(c1cccc(CC=C(C)C)c1)CC2=O
InChIKey: VKPMSWMZYVKLMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.4, ALogP 4.91, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: OAAPAFSEMHJNTF-BJMVGYQFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1
InChIKey: YAEYGSBLDUIDTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OCC=C(C)C)cc1)CC2=O
InChIKey: CMNSZWICRBZBBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 28650 nM (pChEMBL 4.539999961853027)
Descriptors: MW 338.4, ALogP 4.75, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): O=C1CCN([C@H]2CCCC[C@@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-VXKWHMMOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human heart sodium channel Nav1.5 by patch-clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CC(O)c2ccc(OC)c(CC=C(C)C)c2)c(O)c1
InChIKey: OKIVVIFJBRWBCX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 54670 nM (pChEMBL 4.260000228881836)
Descriptors: MW 370.45, ALogP 4.22, HBA 5, HBD 2, PSA 75.99, QED 0.54
Compound (SMILES): CN(C)CCC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: WMGMQYFWOWPARV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.86, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1ccc(CC(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: LAGVMDHZYRQGHN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.89, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCC(NC(=O)CCc1ccccc1)c1ccc(Cl)cc1
InChIKey: BBHIOAOQYULUDC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 344.89, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CN(C)CCC(NC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: MWDNWBAEYUTSSR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.88, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.65