lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCCCc1ccccc1
InChIKey: BGZDVGAGNCBTFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, midbrain dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000×g for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 15 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at room temperature. Each tube contained 1.4 nM [3H]Citalopram (Amersham Biosciences, Piscataway, N.J.) and 1.5 mg midbrain tissue (original wet weight). Nonspecific binding was determined using 10 mM fluoxetine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.3% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted the next day using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.). Each compound was tested with concentrations ranging from 0.01 nM to 100 mM for competition against binding of [3H]Citalopram, in at least three independent experiments, each performed in triplicate. Data were analyzed with GraphPad Prism software (San Diego, Calif.).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.43, ALogP 6.57, HBA 2, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): NC(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: HCRQRIFRHGPWBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, midbrain dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 15 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at room temperature. Each tube contained 1.4 nM [3H]Citalopram (Amersham Biosciences, Piscataway, N.J.) and 1.5 mg midbrain tissue (original wet weight). Nonspecific binding was determined using 10 mM fluoxetine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.3% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted the next day using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.36, ALogP 2.99, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): CNC(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: VBLOYTBDVHDEGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 271.39, ALogP 3.26, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CNC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: JHCKOEJURUJMLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT A480T mutant expressed in African green monkey COS7 cells assessed as inhibition of [3H]-dopamine uptake after 5 mins by beta-scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.27, ALogP 4.56, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CNC(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: KCWIVDWLAMHIET-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.18, ALogP 4.78, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCCNC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MPTBGBPNCYTAMA-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 335.42, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCNC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: WYHNFRJKFMDHPY-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.33, ALogP 5.34, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1
InChIKey: IEDHNSZCAYGLLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 371.42, ALogP 1.1, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1
InChIKey: MDGIEWTUOYMMTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 387.42, ALogP 0.8, HBA 7, HBD 3, PSA 142.33, QED 0.34
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: NJVNNESRWBZSBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.29, ALogP 1.55, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: PAJHSXQQPZAVON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 391.84, ALogP 1.44, HBA 6, HBD 3, PSA 133.1, QED 0.35
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: GCUBRELAXSZALZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.39, ALogP 0.93, HBA 6, HBD 3, PSA 133.1, QED 0.35
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: MGLPPIXXHJPCHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.39, ALogP 0.7, HBA 8, HBD 3, PSA 176.24, QED 0.24
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: KXSJAIKVZNEKEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.38, ALogP 1.29, HBA 5, HBD 2, PSA 121.07, QED 0.74
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: PLXXETHVUJUCAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.37, ALogP 1.42, HBA 5, HBD 2, PSA 121.07, QED 0.73
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XKWBOBPNRHNHTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.38, ALogP 1.19, HBA 7, HBD 2, PSA 164.21, QED 0.49
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1
InChIKey: ZGRBLUMHUGBAIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 348.41, ALogP 1.35, HBA 6, HBD 2, PSA 121.07, QED 0.74
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: KXPAIVPXFVDMFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.39, ALogP 1.97, HBA 6, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C)cc1
InChIKey: XKGPGGYWUABPQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.42, ALogP 2.28, HBA 6, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(OC)cc1
InChIKey: HEAFHTHAFQJABB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 387.42, ALogP 1.98, HBA 7, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: KCTUGEKEJIYFIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.29, ALogP 2.74, HBA 6, HBD 1, PSA 104.28, QED 0.63
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: DMXDVUIEDDRTQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.84, ALogP 2.63, HBA 6, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: LKMOESZCLLTGHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.38, ALogP 2.11, HBA 6, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: LZEXOJUALAKFGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 402.39, ALogP 1.88, HBA 8, HBD 1, PSA 147.42, QED 0.39
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: CEOAVZKXWQJZTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 357.4, ALogP 0.79, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=O)cc1
InChIKey: KQNLJPQBNLBZFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 356.41, ALogP 1.59, HBA 5, HBD 2, PSA 121.07, QED 0.74
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=O)cc1
InChIKey: XJOPSAUOPFYZFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.41, ALogP 1.29, HBA 6, HBD 2, PSA 130.3, QED 0.7
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: VGKUXHROALHUFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 421.28, ALogP 2.05, HBA 5, HBD 2, PSA 121.07, QED 0.67
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: WNSMEVLFFWTAQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 376.83, ALogP 1.94, HBA 5, HBD 2, PSA 121.07, QED 0.72
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: ZRJPMGCEOCZSQC-WMURJLHSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 533.74, ALogP 1.26, HBA 9, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: SSVBJRBZPBDWRB-FTOUIILSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 645.83, ALogP 4.3, HBA 7, HBD 1, PSA 104.19, QED 0.43
Compound (SMILES): CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2
InChIKey: IUJMDPKKCAMEQP-VSBZUFFNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: OWKZVJNUMQYDCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 721.92, ALogP 5.87, HBA 7, HBD 1, PSA 104.19, QED 0.24
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIKey: ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.32, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F
InChIKey: PUXPEQJKNAWNQA-AAEUAGOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Affinity Biochemical interaction (Biochemical assay) EUB0000629a LRRK2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.84, ALogP 3.11, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-DHHLODHWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1979.32
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-BXKYSGGJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1979.32
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BREFCUWAHKPTKC-WQUXFBBMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT]-SS28 from human SST3 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1916.17
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAHWOTXFLJRLJP-AVLPXKROSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1900.17
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXNLMYUYELPYJK-MDDAJISYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2052.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BAKKGNVIBVRHQE-UOAPYMMUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1755.01
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OSIAEQMANOYRHC-NPMQVKKYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1854.15
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DNESPLSADCEOBA-ZGBYHZLFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT]-SS28 from human SST3 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2024.31
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: JZHJADLDLNMVKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 455.99, ALogP 6.26, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: KBNHGKIAHMMUCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.86, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: SHQNSNOQZLYJOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.88, ALogP 5.02, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): c1ccc([Se][Se]c2ccccc2)cc1
InChIKey: YWWZCHLUQSHMCL-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 312.13
Compound (SMILES): Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: RDLSKDOSNKLEAQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10a (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SWZUPEQPZWJDHL-ALERXTORSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by dixon-plot method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1010.19
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: VSEJBALUHIPEBF-PBHICJAKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 1.71, HBA 6, HBD 2, PSA 123.46, QED 0.62
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: NCHSTBMDNNMMEJ-BEFAXECRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 1.88, HBA 6, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: DAHAQNBXVIITQZ-FOCLMDBBSA-N
Target: Carboxylesterase 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT4
Assay: Competitive inhibition of mouse heart membrane TGH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.55, ALogP 5.13, HBA 6, HBD 0, PSA 90.13, QED 0.3
Compound (SMILES): C[S+]([O-])/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: WPXKQCIXDYJFEN-FOCLMDBBSA-N
Target: Carboxylesterase 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT4
Assay: Competitive inhibition of mouse heart membrane TGH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.55, ALogP 5.46, HBA 5, HBD 0, PSA 79.05, QED 0.23
Compound (SMILES): CSC(=O)CCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: XRLYGLZYTDVTOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.55, ALogP 5.65, HBA 5, HBD 0, PSA 60.17, QED 0.33
Compound (SMILES): N#CCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: LGDXMIACGUTPFM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 352.48, ALogP 5.68, HBA 4, HBD 0, PSA 66.89, QED 0.34
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(CCCCCBr)o1
InChIKey: BLVWVEPJLJHTQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 406.36, ALogP 6.16, HBA 3, HBD 0, PSA 43.1, QED 0.23
Compound (SMILES): CSC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HOERNGRSHACVQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.52, ALogP 5.62, HBA 6, HBD 0, PSA 73.06, QED 0.32
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
InChIKey: RMKARPFBBLYTOO-UHFFFAOYSA-N
Target: Carboxylesterase 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT4
Assay: Competitive inhibition of mouse heart membrane TGH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.34, ALogP 6.01, HBA 4, HBD 0, PSA 55.99, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CCl)cn2)o1
InChIKey: ATPMWXKNVYBCEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.89, ALogP 5.85, HBA 4, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: MDHSRBKWWXIDHJ-UHFFFAOYSA-N
Target: Carboxylesterase 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT4
Assay: Competitive inhibition of mouse heart membrane TGH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 5.18, HBA 5, HBD 0, PSA 79.78, QED 0.36
Compound (SMILES): COC(=N)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ULSLPKHZPXIVRD-UHFFFAOYSA-N
Target: Carboxylesterase 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT4
Assay: Competitive inhibition of mouse heart membrane TGH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.5, ALogP 5.28, HBA 6, HBD 1, PSA 89.07, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HDGYMGPWONZSQW-BMRADRMJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.52, ALogP 5.69, HBA 6, HBD 0, PSA 82.29, QED 0.16
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: BGEWWNCTSMDCJL-WUKNDPDISA-N
Target: Carboxylesterase 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT4
Assay: Competitive inhibition of mouse heart membrane TGH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.58, ALogP 5.45, HBA 7, HBD 0, PSA 99.36, QED 0.19
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OZIKWNBSDOTXBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.47, ALogP 1.74, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: FLULBARKMUHPTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.43, ALogP 1.81, HBA 6, HBD 1, PSA 82.97, QED 0.88
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KRJAHQUEHOJBJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
Descriptors: MW 387.46, ALogP 2.2, HBA 6, HBD 1, PSA 82.97, QED 0.87
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: MIOMMFIKTOATBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.88, ALogP 2.46, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: BBFGUZXGQBPQCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 421.91, ALogP 2.85, HBA 6, HBD 1, PSA 82.97, QED 0.82
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: CAVORXGEZDVODE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.42, ALogP 1.95, HBA 6, HBD 1, PSA 82.97, QED 0.86
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: HDZUKCNSPUYSLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: USEWHOVXQILJOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: UNRKTJKQLXZCJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KAKATSTZIXKFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 466.36, ALogP 2.96, HBA 6, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: JJEQHQDCYGPKKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.45, ALogP 1.21, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OCROPRWMXRKQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 386.48, ALogP 1.6, HBA 6, HBD 1, PSA 88.76, QED 0.86
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)sc2C(N)=O)c2ccccc21
InChIKey: VRFSADMGIMNNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.48, ALogP 1.77, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(F)cccc21
InChIKey: ZZQQOUGIBVAMRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: LWUXPHDHNVTIOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: PBQDTIVOGGGFGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: XITZHALCAXQXME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Cl)ccc21
InChIKey: BPSYHOZSLBTWCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: ZOMKKEFUAZEJIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: TVZPBIBWLNLUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.92, ALogP 2.25, HBA 6, HBD 1, PSA 88.76, QED 0.82
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: XAMUUSXIEMJRLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.37, ALogP 2.36, HBA 6, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OCC(O)C3)O1
InChIKey: KAZSRFGQIWPLLH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 232.28, ALogP 2.17, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: KBNODIQMRDIBMX-QHCPKHFHSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of binding of wild type mBIMBH3 peptide to human Bcl-W delta C29 (C29S/A128E) mutant by surface plasmon resonance competition experiment
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.58, ALogP 4.77, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AXQMSOFCQLTJGV-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human SJSA1 cells assessed as upregulation of p21 mRNA expression after 7 hrs by qRT-PCR analysis in absence of human serum
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 568.56, ALogP 6.52, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HMKAZNCSHAJLSA-HIJQLYNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture.
Measurement: IC50 = 0.0962 nM (pChEMBL 10.020000457763672)
Descriptors: MW 580.57, ALogP 6.52, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: HGGYCOCAUBJWPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.85, ALogP 2.05, HBA 6, HBD 2, PSA 97.55, QED 0.8
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: TTWXFKVWCUSCNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1Br
InChIKey: QAJAJGDYOXLMBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(Br)c1
InChIKey: ZOGLBKREADOEKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1F
InChIKey: SRFKAWSSVKPPFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85