lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: JHCKOEJURUJMLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to wild type human SERT expressed in African green monkey COS7 cells assessed as inhibition of [3H]-serotonin uptake after 3 mins by beta-scintillation counting analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
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: 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 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.18, ALogP 4.78, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): C=CCNC(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: YYSHCHWLZNNGIT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs) were removed, striatum dissected and quickly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of ice cold modified sucrose phosphate buffer (0.32 M sucrose, 7.74 mM Na2HPO4, 2.26 mM NaH2PO4, pH adjusted to 7.4) using a Brinkman Polytron (setting 6 for 20 sec) and centrifuged at 20,000ug for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 10 mg/ml. Ligand binding experiments were conducted in assay tubes containing 0.5 ml sucrose phosphate buffer for 120 min on ice. Each tube contained 0.5 nM 3H WIN 35428 (specific activity 84 Ci/mmol) and 1.0 mg striatal tissue (original wet weight). Nonspecific binding was determined using 0.1 mM cocaine HCl. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% PEI (polyethyleneimine), using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 5 ml cold buffer and transferred to scintillation vials.
Measurement: Ki = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 297.42, ALogP 3.81, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCNC(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: OSBGMJKQDJSLOD-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 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 299.44, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCCNC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MPTBGBPNCYTAMA-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 = 11700 nM (pChEMBL 4.929999828338623)
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: 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 = 1240 nM (pChEMBL 5.909999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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-CVNUGIMDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 336.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.74, ALogP 1.26, HBA 9, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: XFLBOEMFLGLWFF-HDXRNPEWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HADC1 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.62, ALogP 0.52, HBA 8, HBD 4, PSA 133.83, QED 0.25
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 HDAC1 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 721.92, ALogP 5.87, HBA 7, HBD 1, PSA 104.19, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIKey: PFPMTYWOIRUZOM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 576.72, ALogP 4.15, HBA 6, HBD 1, PSA 100.95, QED 0.49
Compound (SMILES): CNc1nc(Nc2cnn3c2COCC3)ncc1C(F)(F)F
InChIKey: LLTDZFXQHNQWKA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together.Binding of the Alexa Fluor tracer to a kinase is detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows: Final Assay Conditions:    GST-LRRK2 G2019S 10 nM Eu-anti-GST-antibody 2 nM    Kinase tracer 236 8.5 nM    Kinase reaction time: 1 hour    Temperature: ambient    Total volume: 15 ul    DMSO 1% Materials: 384 well proxiplates F black shallow well Perkin Elmer cat #6008260Kinase: LRRK2 G2019S, Invitrogen cat # PV4882 (LOT 567054A).
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 314.27, ALogP 2.01, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNc1nc(Nc2cnn3c2C(C)OCC3)ncc1C(F)(F)F
InChIKey: YCUKUBANXXIFKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together.Binding of the Alexa Fluor tracer to a kinase is detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows: Final Assay Conditions:    GST-LRRK2 G2019S 10 nM Eu-anti-GST-antibody 2 nM    Kinase tracer 236 8.5 nM    Kinase reaction time: 1 hour    Temperature: ambient    Total volume: 15 ul    DMSO 1% Materials: 384 well proxiplates F black shallow well Perkin Elmer cat #6008260Kinase: LRRK2 G2019S, Invitrogen cat # PV4882 (LOT 567054A).
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.3, ALogP 2.57, HBA 7, HBD 2, PSA 76.89, QED 0.9
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) phosphorylation by cell-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 On-target Cellular interaction (Cellular assay (LRRK2 phosphorylation)) EUB0000629a LRRK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.84, ALogP 3.11, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): CNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F
InChIKey: LKBKYMMKFJAHFT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.3, ALogP 2.36, HBA 7, HBD 2, PSA 76.89, QED 0.9
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 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 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 > 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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 18 nM (pChEMBL 7.75)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 3.7 nM (pChEMBL 8.430000305175781)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.99, ALogP 6.26, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: OEOVOFDXVTWLSY-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 442.01, ALogP 6.62, HBA 3, HBD 1, PSA 28.16, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: KBNHGKIAHMMUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 351.88, ALogP 5.02, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CCNCc1ccc2nc(-c3cccnc3)c3c(c2c1)NCCC3
InChIKey: HQGPIDRUKNOSLE-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 318.42, ALogP 3.76, HBA 4, HBD 2, PSA 49.84, QED 0.77
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 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 312.13
Compound (SMILES): Cc1cc(CNC(=O)c2nn(C)c3nc(OCc4ccccn4)ccc23)on1
InChIKey: FAFUGSGKZKRDLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.39, ALogP 2.17, HBA 8, HBD 1, PSA 107.96, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: FTDUCDNGVCWREJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.39, ALogP 1.82, HBA 7, HBD 0, PSA 86.03, QED 0.68
Compound (SMILES): Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: RDLSKDOSNKLEAQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (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): CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: XAOXZAQUVZOTHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.43, ALogP 2.78, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CCNC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: BRJGPYREHPMBAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.37, ALogP 2, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: NNMJXPKTSRZATE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 353.43, ALogP 2.73, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
InChIKey: PYGURBRUNSVSMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 339.4, ALogP 2.42, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
InChIKey: CFGXSLFUPKEOSD-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 351.41, ALogP 2.57, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): Cn1nc(C(=O)N2CCOCC2)c2ccc(OCc3ccccn3)nc21
InChIKey: YAOOWQWIHCHMIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.38, ALogP 1.41, HBA 7, HBD 0, PSA 82.37, QED 0.71
Compound (SMILES): O=C1[C@@H]2SS[C@@H](C(=O)N2Cc2ccccc2)N1Cc1ccccc1
InChIKey: FXPKLEMHXHHIDS-ROUUACIJSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.47, ALogP 3.1, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=Cc1cc([C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
InChIKey: JRYMIUUGCMGFQZ-QPPIDDCLSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease A156T mutant using Ac-DED(Edans)EEAbupsi[COO]ASK(Dabcyl)-NH2 as substrate incubated for 10 mins prior to substrate addition by FRET analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 916.98, ALogP 8.46, HBA 11, HBD 4, PSA 204.01, QED 0.08
Compound (SMILES): N=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIKey: QJSHZJYEBIUVCD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.47, ALogP 4.66, HBA 3, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): CCN(CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1
InChIKey: DFFRHUPAEPPGQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.52, ALogP 5.39, HBA 3, HBD 2, PSA 39.12, QED 0.41
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 His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1010.19
Compound (SMILES): C[C@@]1(c2nc3ccccc3o2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CUIWBYKIKNCQJM-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophil shape change preincubated for 10 mins followed by DK-PGD2 challenge measured after 40 mins by FACS flow cytometric analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 540.55, ALogP 5.5, HBA 8, HBD 1, PSA 119.81, QED 0.26
Compound (SMILES): C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
InChIKey: GLOZUFBHEVESCL-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease A156T mutant using Ac-DED(Edans)EEAbupsi[COO]ASK(Dabcyl)-NH2 as substrate incubated for 10 mins prior to substrate addition by FRET analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 803.82, ALogP 7.93, HBA 10, HBD 3, PSA 174.91, QED 0.11
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Competitive inhibition of mouse brain membrane KIAA1363 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Competitive inhibition of mouse brain membrane KIAA1363 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr 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): CSCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: RJEYAGCIJLPDHE-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 373.56, ALogP 6.13, HBA 4, HBD 0, PSA 43.1, QED 0.3
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: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 408.52, ALogP 5.62, HBA 6, HBD 0, PSA 73.06, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: GGZCPVHSUQCUBJ-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 0, PSA 79.78, QED 0.4
Compound (SMILES): COC(=N)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: AUFROKLOQOEXEP-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 391.47, ALogP 5.08, HBA 6, HBD 1, PSA 89.07, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
InChIKey: RMKARPFBBLYTOO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Competitive inhibition of mouse brain membrane KIAA1363 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Competitive inhibition of mouse brain membrane KIAA1363 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Competitive inhibition of mouse brain membrane KIAA1363 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.52, ALogP 5.69, HBA 6, HBD 0, PSA 82.29, QED 0.16
Compound (SMILES): N#C/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: RQCWIYRBTJIXSH-XYOKQWHBSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 385.47, ALogP 5.65, HBA 5, HBD 0, PSA 79.78, QED 0.26
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: BGEWWNCTSMDCJL-WUKNDPDISA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Competitive inhibition of mouse brain membrane KIAA1363 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.58, ALogP 5.45, HBA 7, HBD 0, PSA 99.36, QED 0.19
Compound (SMILES): Clc1ccc2nc(-c3c[nH]c4ccccc34)cc(-c3ccccc3)c2c1
InChIKey: LTUZPODERZUPRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 >= 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 354.84, ALogP 6.7, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3c[nH]c4ccccc34)cc(-c3ccccc3)c2c1
InChIKey: LQGHUZLZFHCQPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 365.39, ALogP 5.96, HBA 3, HBD 1, PSA 71.82, QED 0.32
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OZIKWNBSDOTXBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 2723 nM (pChEMBL 5.570000171661377)
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 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 = 2000 nM (pChEMBL 5.699999809265137)
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 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 = 876 nM (pChEMBL 6.059999942779541)
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 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 = 1730 nM (pChEMBL 5.760000228881836)
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 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 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 82.97, QED 0.84