lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)c(S(=O)(=O)Cc2ccccc2Cl)s1)c1ccccn1
InChIKey: AMMFQNCXSHAZJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.87, ALogP 4.44, HBA 6, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): COc1cc(CN(CCCC(=O)O)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: HAVGLJPACFJXNN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human recombinant CXCR3 transfected in Flp-In-CHO cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.59, ALogP 3.59, HBA 7, HBD 1, PSA 105.61, QED 0.41
Compound (SMILES): Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: XCIGZBVOUQVIPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated alpha IgM/alpha CD40-stimulated human B lymphocytes proliferation pretreated for 1 hr followed by stimulation with alpha IgM/alpha CD40 for 90 hrs by EdU incorporation assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.52, ALogP 2.03, HBA 10, HBD 2, PSA 109.73, QED 0.48
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(Cl)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: MYCGXQZHEHMVGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human C-terminal His6-tagged p110gamma expressed in insect cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.9, ALogP 4.03, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): CCCC1(C(O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)O)c4)[C@H](Cl)C[C@H]3O)c2)CCC1
InChIKey: LFURQAOXCGLIRL-SHZFADNXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells at pH 7.3 membranes incubated for 60 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 487.04, ALogP 5.47, HBA 4, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccon3)ccc2n1-c1cc(F)c(-c2cc(F)cc(F)c2)cc1OC1CNC1
InChIKey: JNGMSPRNSHOKCV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Nav1.7 In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to -10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 568.53, ALogP 4.21, HBA 8, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCC(C(=O)O)CC2)C1=O)c1ccccc1
InChIKey: LBTPHRXHXMLVPM-LFGPKHSOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Radioligand Binding Assay: Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially as described in the data sheets produced by Perkin Elmer to accompany their frozen hMC5R membranes (Perkin Elmer catalog number RBXMC5M400UA). [125I] NDP-MSH: Radiolabeled in House and Purified by HPLC: Na125I (0.5 mCi, 17.4 Ci/mg) was added to 50 μL sodium phosphate (50 mM, pH 7.4) in an eppendorf tube precoated with IODOGEN. After incubation for 10 mins the phosphate buffer containing the iodine was added to NDP-MSH (10 μl at 1 mg/mL) in a separate eppendorf tube. This was incubated for a further 10 mins. The iodinated NDP-MSH was purified by HPLC on a Zorbax SB 300 column using solvent A: 0.05% TFA and solvent B: 90% acetonitrile 0.045% TFA with a linear gradient, 0-67% B over 60 mins. The 125I NDP-MSH eluted at 52 mins after the unlabeled starting material (48 min) and was counted and stored in the freezer. It was used within 48 hrs, as radioactive decay and ligand decomposition resulted in greatly reduced specific binding observed after 72 hrs. Incubation buffer: 25 mM HEPES-KOH (pH 7.0), 1.5 mM CaCl2, 1 mM MgSO4, 0.1 M NaCl, 1 mM 1,10-phenanthroline, and 1 Complete™ protease inhibitor tablet/100 mL (Roche, catalog number 1873580). Perkin Elmer frozen hMC5 membranes: catalog number RBXMC5M400UA, 0.4 mL/vial; 400 microassays/vial, 0.78 mg/mL protein concentration. Vials of frozen membranes were thawed rapidly immediately before use, diluted with binding buffer and vortexed. Resuspended membranes were kept on ice until they were added to the wells of the plate. Assays were performed in 96 well polypropylene plates. Membranes (0.78 μg 40 μL of a 1:40 dilution in incubation buffer) were added to [125I] NDP-MSH (0.84 nM; 2200 Ci/mmol) and test compounds in a total volume of 140 μL. This was incubated for 1 hr at 37° C. Non-specific binding was determined with 3 mM NDP-MSH. Plates were filtered using a Tomtec cell harvester with GF/A filters (Wallac) (presoaked in 0.6% polyethylenimine) and washed three times with 1.0 mL ice-cold wash buffer (the above incubation buffer without 1,10-phenanthroline and Complete™ protease inhibitor tablet). The filters were dried in a 37° C. oven, placed in a sample bag and 5 mL Betaplatescint (Wallac) was added. Prepared filters were counted in cassettes in a Microbeta Trilux (Wallac) for 1 min.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 603.59, ALogP 4.66, HBA 5, HBD 3, PSA 101.98, QED 0.35
Compound (SMILES): CC(=O)N(C(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCNC(=N)N)N1)c1ccc2ccccc2c1)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: JDAAUNFUNFEDJO-LUTQMIDISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Radioligand Binding Assay: Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially as described in the data sheets produced by Perkin Elmer to accompany their frozen hMC5R membranes (Perkin Elmer catalog number RBXMC5M400UA). [125I] NDP-MSH: Radiolabeled in House and Purified by HPLC: Na125I (0.5 mCi, 17.4 Ci/mg) was added to 50 μL sodium phosphate (50 mM, pH 7.4) in an eppendorf tube precoated with IODOGEN. After incubation for 10 mins the phosphate buffer containing the iodine was added to NDP-MSH (10 μl at 1 mg/mL) in a separate eppendorf tube. This was incubated for a further 10 mins. The iodinated NDP-MSH was purified by HPLC on a Zorbax SB 300 column using solvent A: 0.05% TFA and solvent B: 90% acetonitrile 0.045% TFA with a linear gradient, 0-67% B over 60 mins. The 125I NDP-MSH eluted at 52 mins after the unlabeled starting material (48 min) and was counted and stored in the freezer. It was used within 48 hrs, as radioactive decay and ligand decomposition resulted in greatly reduced specific binding observed after 72 hrs. Incubation buffer: 25 mM HEPES-KOH (pH 7.0), 1.5 mM CaCl2, 1 mM MgSO4, 0.1 M NaCl, 1 mM 1,10-phenanthroline, and 1 Complete™ protease inhibitor tablet/100 mL (Roche, catalog number 1873580). Perkin Elmer frozen hMC5 membranes: catalog number RBXMC5M400UA, 0.4 mL/vial; 400 microassays/vial, 0.78 mg/mL protein concentration. Vials of frozen membranes were thawed rapidly immediately before use, diluted with binding buffer and vortexed. Resuspended membranes were kept on ice until they were added to the wells of the plate. Assays were performed in 96 well polypropylene plates. Membranes (0.78 μg 40 μL of a 1:40 dilution in incubation buffer) were added to [125I] NDP-MSH (0.84 nM; 2200 Ci/mmol) and test compounds in a total volume of 140 μL. This was incubated for 1 hr at 37° C. Non-specific binding was determined with 3 mM NDP-MSH. Plates were filtered using a Tomtec cell harvester with GF/A filters (Wallac) (presoaked in 0.6% polyethylenimine) and washed three times with 1.0 mL ice-cold wash buffer (the above incubation buffer without 1,10-phenanthroline and Complete™ protease inhibitor tablet). The filters were dried in a 37° C. oven, placed in a sample bag and 5 mL Betaplatescint (Wallac) was added. Prepared filters were counted in cassettes in a Microbeta Trilux (Wallac) for 1 min.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 742.92, ALogP 5.19, HBA 6, HBD 6, PSA 180.53, QED 0.05
Compound (SMILES): COCCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
InChIKey: ZGMOSCYKGUXQTK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Neutrophil Elastase Assay: Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bachem (Cat. No.: I-1270). All other materials were of the highest grade commercially available. The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5, containing 0.01% BSA. Assay conditions: Test compounds were prediluted in DMSO and subsequently in compound buffer (5% DMSO final). 5 uL of these compound dilutions were mixed with 10 ul Neutrophil elastase (9 ng/ml in assay buffer) in a black 384 well OptiPlate (Perkin Elmer, Cat No.: 6007270) and incubated for 15 min at room temperature. Subsequently 10 uL substrate solution in assay buffer were added (250 uM final concentration) and the plates were incubated for 60 min at room temperature. After inactivation of the enzyme, fluorescence intensities were measured at 380 nm excitation and 460 nm emission wavelengths. Each plate contains wells with a high value control (DMSO+enzyme+substrate) and wells with a low value control (DMSO+inactivated enzyme+substrate). IC50 values were estimated using a sigmoidal concentration response curve with variable slope.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.46, ALogP 4.53, HBA 5, HBD 1, PSA 102.74, QED 0.61
Compound (SMILES): Cc1ccc(/C=C2\Cc3cc(O)ccc3C2=O)cc1
InChIKey: NAQRHYSGGAPHJY-RIYZIHGNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H]1C[C@H](F)C1)c1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIKey: CZYUOGVRRUWCDM-ULMZUUNGSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/ml BSA, 3.75 mM reduced L-glutathione, 15 U/ml lactate dehydrogenase, 0.5 mM phosphoenolpyruvate, 15 U/ml pyruvate kinase, compounds at different concentrations at final DMSO concentrations of 1%.The enzymatic reaction is then started by addition of a mixture of NADH, acetyl Coenzyme A (both 2000 f.c.) and ATP (500 uM f.c.). The decrease of the optical density (slope S) is then determined at 25° C. at a wavelength of 340 nm over 15 minutes in a spectrophotometric reader.Each assay microtiter plate contains wells with vehicle instead of compound as controls for the non-inhibited enzyme (100% CTL; HIGH) and wells without acetyl-CoA as controls for non-specific NADH degradation (0% CTL; LOW).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.54, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: FNKPYCRBWYTRJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.27, ALogP 4.41, HBA 5, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ccn3)cc21
InChIKey: KPMWWUPKDVLURR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 413.53, ALogP 3.47, HBA 6, HBD 2, PSA 66.21, QED 0.51
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)cc12
InChIKey: VXYMGUGNDZARSZ-KRWDZBQOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubated for 20 mins followed by tracer addition and incubated in dark for 60 mins by FRET-based Lanthascreen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.39, ALogP 3.65, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4COc4ccccc4)c3)cc21
InChIKey: QIFIWWOWQIUAGN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 519.65, ALogP 5.66, HBA 6, HBD 1, PSA 59.75, QED 0.27
Compound (SMILES): Cc1cccc2cc(C(C)Nc3nc(Cl)ncc3N)n(-c3ccccc3)c(=O)c12
InChIKey: GWCREWHOURAZGN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
InChIKey: AFGGMWNLRYRQDA-JCOAXYOVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 639.73, ALogP 6.64, HBA 7, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIKey: RHXJNLFCFWJXPY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 403.5, ALogP 1.21, HBA 5, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCCN2)c1
InChIKey: PKWYZZNVHKRIOP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 379.5, ALogP 2.26, HBA 4, HBD 3, PSA 64.6, QED 0.72
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc(NCc3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: WSVVYAYWXLZXJS-XOUADPBQSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.47, ALogP -0.17, HBA 9, HBD 5, PSA 159.69, QED 0.4
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: NSQKTEVWTMBEKV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 529.56, ALogP 4.16, HBA 11, HBD 2, PSA 156.56, QED 0.34
Compound (SMILES): C=Cc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)C[C@H]4O)c3o2)cc1
InChIKey: FULPMHLTPCRTKC-HNAYVOBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length C-terminal His6-tagged CDK2/N-terminal GST-tagged cyclin A using histone H1 as substrate after 10 mins by [gamma-32P]ATP based binding assay
Measurement: IC50 = 206.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 393.44, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.63
Compound (SMILES): COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIKey: MGVAKCXUPMDXHO-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.78, ALogP 4.21, HBA 3, HBD 2, PSA 71.55, QED 0.66
Compound (SMILES): CNC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12
InChIKey: DXBMPBXOQHIDGT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.51, ALogP 2.74, HBA 8, HBD 2, PSA 120.72, QED 0.43
Compound (SMILES): O=C(COc1ccccc1N1CCNCC1)NCC(O)CN1CCc2ccccc2C1
InChIKey: WGFKTFYKIUBRJJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 424.55, ALogP 1.01, HBA 6, HBD 3, PSA 77.07, QED 0.59
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2ncnc3[nH]c(-c4ccccc4)nc23)C[C@@H]1O
InChIKey: NEMRBWQVVJBHKJ-XQQFMLRXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.44, ALogP 0.76, HBA 8, HBD 3, PSA 153.31, QED 0.54
Compound (SMILES): OC(COc1cccc(-c2cccc(F)c2F)c1)CN1CCc2ccccc2C1
InChIKey: BRFCGIVIHDNITB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 395.45, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.67
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc(O)c(Cl)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: BCQFTISAGAGHRM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): O=C(c1ccc(Cn2nccc2-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)cc1)N1CCCC1
InChIKey: VLNLTELGECZHME-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 536.68, ALogP 4.63, HBA 6, HBD 1, PSA 70.83, QED 0.34
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1ccccc1-c1ccccn1
InChIKey: HIPFTGZPHHAYGJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIKey: OSCMZYKWYWQXJO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 437.56, ALogP 3.56, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: MXHVQTOMKGBFDH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 390.43, ALogP 3.84, HBA 7, HBD 3, PSA 113.29, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIKey: FDBTXMURTPTNCO-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.48, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.46
Compound (SMILES): Cn1cnc2ccc(-c3cncc(NCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: GARKXRKJYNIBNE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.53, ALogP 3.47, HBA 6, HBD 2, PSA 66.21, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(N)nc2[nH]cnc12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIKey: UTRDATLKEFYOHX-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 387.41, ALogP 1.91, HBA 9, HBD 3, PSA 131.81, QED 0.43
Compound (SMILES): N#Cc1c(N)ncnc1N[C@@H](CCO)c1nn2cccc2c(=O)n1-c1ccccc1
InChIKey: GVWHXKSBBIZYGT-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 402.42, ALogP 1.26, HBA 10, HBD 3, PSA 147.15, QED 0.44
Compound (SMILES): CN(C)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIKey: HTDZISCBGVBXKA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 383.49, ALogP 1.67, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): O=C(COc1cccc2c1CCCN2Cc1ccccc1)NCC(O)CN1CCc2ccccc2C1
InChIKey: LWKDRHYYUJBEFA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.63, ALogP 3.55, HBA 5, HBD 2, PSA 65.04, QED 0.49
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)Cc3ccccc3)nc2c1
InChIKey: FIIDIYQVDYCCRC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 584.77, ALogP 7.04, HBA 6, HBD 2, PSA 73.39, QED 0.18
Compound (SMILES): Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: PNOIRPBZBNYURC-JOCHJYFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 413.53, ALogP 3.47, HBA 6, HBD 2, PSA 66.21, QED 0.51
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)C[C@@H]1O
InChIKey: CLKAMYMBIRKTSG-UAGQMJEPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.48, ALogP 1.03, HBA 7, HBD 3, PSA 127.43, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIKey: VTBZPDXBXKXPHJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.56, ALogP 4.87, HBA 6, HBD 2, PSA 112.59, QED 0.26
Compound (SMILES): COC(=O)c1nn(CC2=Cc3cccc(C)c3C(=O)C2c2ccccc2C)c2ncnc(N)c12
InChIKey: IVVBDKYZBYDTQR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.5, ALogP 3.88, HBA 8, HBD 1, PSA 112.99, QED 0.47
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIKey: HZMWDVGQVIICMK-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 456.55, ALogP 3.32, HBA 8, HBD 2, PSA 111.85, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccnc2c(=O)n1-c1ccccc1
InChIKey: APMVBHYVMKQKNN-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.38, ALogP 1.3, HBA 10, HBD 2, PSA 139.81, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(O)cc4)ccc3o2)cc1)c1ccc(O)cc1
InChIKey: RQNGIDXZVIWXLT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): O=C1CN(c2ccc(CO)cc2)CCN1CC(O)CN1CCc2ccccc2C1
InChIKey: BIHZPJPEOPGCOU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 395.5, ALogP 1.25, HBA 5, HBD 2, PSA 67.25, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: LDNKLYQETCREAU-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 457.55, ALogP 5.82, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): CN(C)C(=O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: JEBVYMGFQXBZPW-WVQHILGCSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.96, ALogP 4.98, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): O=C(COc1cccc2nccnc12)NCC(O)CN1CCc2ccccc2C1
InChIKey: OJJCZUDKSHLHJQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 1.54, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCN[C@H](C)C3)nc2c1
InChIKey: LOKRMKSVZVZJDI-RUZDIDTESA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 563.75, ALogP 5.2, HBA 7, HBD 3, PSA 85.42, QED 0.27
Compound (SMILES): CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cc(ccc2O)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIKey: NLHQWXGBECOPBF-GDLZYMKVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 603.68, ALogP 4.29, HBA 8, HBD 4, PSA 154.72, QED 0.27
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3ccc(Cl)cc3)ncn2)C[C@@H]1O
InChIKey: WMINRTBWDIVBGQ-CFVMTHIKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 1.45, HBA 8, HBD 2, PSA 133.86, QED 0.64
Compound (SMILES): O=C1CN(c2cccc(Cl)c2)CCN1CC(O)CN1CCc2ccccc2C1
InChIKey: MNYWSKLJFHPLPG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 399.92, ALogP 2.41, HBA 4, HBD 1, PSA 47.02, QED 0.84
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4ncnc(N)c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XKKHQLUQSIPLAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 539.6, ALogP 4.57, HBA 10, HBD 2, PSA 143.42, QED 0.33
Compound (SMILES): COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIKey: MGVAKCXUPMDXHO-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.78, ALogP 4.21, HBA 3, HBD 2, PSA 71.55, QED 0.66
Compound (SMILES): O=C1c2cc(COc3ccc(F)cn3)nn2CCN1c1ccc(F)cc1
InChIKey: CBTXRHABDNCTBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.33, ALogP 2.8, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C1c2cc(COc3cccc(F)c3)nn2CCN1c1ccc(F)cn1
InChIKey: KBHJJFHSYZKVLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.33, ALogP 2.8, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1cc(F)ccn1
InChIKey: XPBBBQDDCOLQDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(Oc1ccccc1)c1cc2n(n1)CCN(c1ccc(F)cc1)C2=O
InChIKey: ZILCFACNWIDELD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.38, ALogP 3.82, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1
InChIKey: CAWROKQLIKIEEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2nc(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: IQWRXPKHEWZYCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1c(COc2ccccc2)nn2c1C(=O)N(c1ccc(F)cc1)CC2
InChIKey: SZKPLMQIJGQOIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 351.38, ALogP 3.57, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2c(Cl)c(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: IJVRAFCZLKHDLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 371.8, ALogP 3.92, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using [EAIYAAPFAKKK] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5cc6ccccc6o5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: CYLNDSRWOXAZCY-HWMDPKOESA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 501.51, ALogP 0.89, HBA 12, HBD 4, PSA 169.04, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IWATYDZRKVMYMV-LPWMEBHJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human adenosine A2A receptor stably expressed in HEK293 cell membrane by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.03, ALogP 1.78, HBA 12, HBD 4, PSA 155.9, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IHVZARQKYHUKTE-MRCYCITQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human adenosine A2A receptor stably expressed in HEK293 cell membrane by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 612.5, ALogP 3.08, HBA 12, HBD 4, PSA 155.9, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: RRMJXPMSDBXWPN-WYXQFTHGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human adenosine A2A receptor stably expressed in HEK293 cell membrane by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 592.09, ALogP 2.47, HBA 12, HBD 4, PSA 155.9, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: UPEZSXMFXFWGIM-HBDBBCGZSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 901, ALogP 0.1, HBA 24, HBD 10, PSA 384.28, QED 0.05
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PKRUYEIAZUAURD-LKZCCGPLSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 928.58, ALogP -1, HBA 27, HBD 10, PSA 433.97, QED 0.04
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])OP(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: BAEQTOCAPWRXNZ-FHZVOEPPSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 960.72, ALogP 0.87, HBA 27, HBD 10, PSA 393.51, QED 0.03
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: FZLPLYFHMVBXAK-LKZCCGPLSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 961.05, ALogP -0.33, HBA 26, HBD 10, PSA 424.74, QED 0.03
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: FAVVQHQFLTUQHF-WTGWEOODSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 993.19, ALogP 1.55, HBA 26, HBD 10, PSA 384.28, QED 0.03
Compound (SMILES): CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NXCVDUHDTWHQTH-CFOFSTQNSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1021.24
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: AUFDVOPFMXHZID-GTPVDDEVSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1049.3