lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: ZZHQZFYDXFWGDL-IOWSJCHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 450.63, ALogP 5.17, HBA 3, HBD 3, PSA 44.29, QED 0.28
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RNOGFYURWHXLGG-WDSOQIARSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.65, ALogP 3.65, HBA 7, HBD 2, PSA 100.35, QED 0.65
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C(N)c1cccc(Cl)c1
InChIKey: JMXCOZRAISPELW-IQXGBBENSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.08, ALogP 2.55, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccccc2)n1
InChIKey: LEXSRVMWXAFLMV-BPUTZDHNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.45, ALogP 1.89, HBA 5, HBD 3, PSA 96.25, QED 0.75
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccc(Cl)cc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KQIHNPUEKPNRRI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 512.01, ALogP 4.58, HBA 7, HBD 1, PSA 93.89, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(F)cc2)cc1
InChIKey: SHZTXZZEIYEWMD-MFOYZWKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 321.33, ALogP 1.24, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NAAAZTBWVPSSHE-VJBMBRPKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)C(C)C)cc1
InChIKey: BONGILNHCJAIJB-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 70.11 nM (pChEMBL 7.150000095367432)
Descriptors: MW 600.73, ALogP 3.54, HBA 8, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): NC(=O)Cc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: VWBMKFNCCBSKQL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.42, ALogP 4.35, HBA 5, HBD 2, PSA 111.1, QED 0.44
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(OC)c3)cccc21
InChIKey: PSFGSBZKKZNFJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 337.49, ALogP 4.24, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(OCC2CCOCC2)c(-c2cn(C)nn2)c1
InChIKey: CESWCVIUMAWTOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 2.04, HBA 6, HBD 1, PSA 78.27, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C)CSCC(O)CSc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WKGYGELJQPBBCV-VYRBHSGPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 490.69, ALogP 2.2, HBA 7, HBD 3, PSA 126.56, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN5CCCCC5C4)cn3)ncc2Cl)c1
InChIKey: QKDRVNVJLPIYKX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 503.96, ALogP 5.71, HBA 7, HBD 2, PSA 69.21, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: JNIQPWWGQWIPLQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.48, ALogP 5.19, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: MNGHEAPDIWGAHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.78, ALogP 4.49, HBA 3, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): COCc1cc2cc(/C(=N\O)Nc3cccc(F)c3)ccc2o1
InChIKey: LPVCFPPLMUHHOA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.32, ALogP 3.97, HBA 4, HBD 2, PSA 66.99, QED 0.33
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nnc1-c1ccncc1
InChIKey: FJGMSTGHAUPHKC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.55, ALogP 4.65, HBA 7, HBD 2, PSA 98.72, QED 0.23
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: SAQVPJZBCVDTKY-UZGNFBRWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 688.82, ALogP 5.59, HBA 8, HBD 5, PSA 136.15, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)cc2C(=O)N2CCSCC2)CC1
InChIKey: NZIBMWIIYQHEQI-MHZLTWQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 657.19, ALogP 4.7, HBA 9, HBD 2, PSA 96.94, QED 0.38
Compound (SMILES): CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIKey: LOOCBXNRYHTANC-KGLIPLIRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 385.45, ALogP 2.53, HBA 8, HBD 3, PSA 119.64, QED 0.69
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ncnc56)CC4)C3=O)c(=O)oc2c1
InChIKey: HKHWLKVMPPAMSB-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 544.62, ALogP 2.52, HBA 10, HBD 1, PSA 129.18, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2oc3ccccc3c2C)cc1S(N)(=O)=O
InChIKey: UJSAMAWQOSGDLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 221.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.41, ALogP 3.34, HBA 4, HBD 3, PSA 114.43, QED 0.67
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl
InChIKey: TUOSAPKOJRLJAP-JZFXKNFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells expressing PD-1 cocultured with CHO cells expressing PD-Ll/TCR assessed as activation of Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 726.13, ALogP 3.95, HBA 12, HBD 5, PSA 175.78, QED 0.15
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: YAGQNEKRKYPVEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.4, ALogP 3.16, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Cl)s1
InChIKey: PUBSTGHGWFWUTL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.94, ALogP 4.18, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: VXNGRJYOYXAYSC-XNMGPUDCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.56, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(O)c3ccccc3)cc2F)c1
InChIKey: WVBOXESRKOBMTK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 484.45, ALogP 4.82, HBA 5, HBD 3, PSA 93.17, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc2c1
InChIKey: ORSIWLDPEQXZIP-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 520.61, ALogP 5.45, HBA 6, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1nn(cc1F)C(C)(C)COc1cc-2ccn1
InChIKey: WJKMYXVANYEDFD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.54, ALogP 3.38, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC(Cc3ccccc3)C2)[nH]1
InChIKey: BBPKTGLGWZPYBN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): O=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: SYKVUFPIGNWZSY-SCZZXKLOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.34, ALogP 4.07, HBA 5, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): CNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: DSLKQMBMFBKGRK-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.4, ALogP 2.55, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): O/N=C(/Nc1cccc(F)c1)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: AXKBOGJJJMJYIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 346.36, ALogP 5.49, HBA 3, HBD 2, PSA 57.76, QED 0.22
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(O)cc(O)c12
InChIKey: OKIUJFLQYIVBHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 478.93, ALogP 4.55, HBA 7, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)CCN)CC3)c2[nH]c1=O
InChIKey: IUAWXQMTKGNBRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human partial length BRD4 BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.51, ALogP 1.79, HBA 6, HBD 3, PSA 113.34, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1(Cc2ccccc2)CC1
InChIKey: WNDVJOWEUMAZGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.79, ALogP 4.24, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1ccc(C2=C(C(=O)NC3CCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: BIAUNQRXZWUVQT-SANMLTNESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 554.53, ALogP 6.12, HBA 3, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XVNUADDOCGTDHD-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 902.11, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: QJJVAUMJKWWKTD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.34, ALogP 5.77, HBA 5, HBD 3, PSA 104.31, QED 0.33
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: CRVQQAKZXWAHMX-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.47, ALogP 5.02, HBA 7, HBD 2, PSA 101.38, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc(Cc2ccccc2)n1
InChIKey: ZJCKEJXKMKEPDQ-SAABIXHNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.45, ALogP 2.07, HBA 4, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): CCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: JLHZSHWNMGBCOO-XXEQPJGYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(C(=O)Nc3ccc(F)cc3N)c2)nc2ccccn12
InChIKey: GKGCYVKOTVLEOB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged human recombinant full length HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 5.19, HBA 5, HBD 3, PSA 84.45, QED 0.4
Compound (SMILES): CCN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: VTLKPGVINKJDRE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.48, ALogP 3.99, HBA 3, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)N2CCC(C)CC2)c2ccsc2n1
InChIKey: AFKBGKKOEMXSOY-UHFFFAOYSA-N
Target: 5'-3' exonuclease PLD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV08
Assay: Activation of PLD3 (unknown origin) using 3'-dT-nNPP as substrate by fluorescence-based screening assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 321.47, ALogP 3.35, HBA 5, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): O=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: QGTSXUHNDBYUKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 533.03, ALogP 4.13, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCc2nnn[nH]2)nn1C1CCCC1
InChIKey: VELNVMWISOKLLJ-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 579.71, ALogP 2.88, HBA 10, HBD 3, PSA 152.18, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2C1
InChIKey: WRMMKYXYBZXISR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.48, ALogP 3.83, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4ncnn4c3)cnc3[nH]ccc13)CC2
InChIKey: HTTPGWBLWIEAIX-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 387.45, ALogP 2.38, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): CCN1CCC(Oc2ccc(Nc3ncc4c(F)cn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: PKEGAIRYQRMJBD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.58, ALogP 4.79, HBA 8, HBD 2, PSA 88.33, QED 0.39
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(Cl)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIKey: AZBLJXRSEYELKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.08, ALogP 5.19, HBA 9, HBD 2, PSA 123.17, QED 0.28
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: NQNXVYMNWNRTPC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.59, ALogP 4.24, HBA 4, HBD 3, PSA 108.29, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(SSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)[nH]3)[nH]2)c1)N1CCOCC1
InChIKey: IPKVJQYEHLQITH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 650.79, ALogP 2.1, HBA 12, HBD 2, PSA 176.36, QED 0.25
Compound (SMILES): NC1CCN(c2c(NC(=O)c3ccccc3)cncc2-c2cc(Cl)cc(Cl)c2)CC1
InChIKey: UQKFVSMUQOTCRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.36, ALogP 5.24, HBA 4, HBD 2, PSA 71.25, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cc(C2CCCC2)c(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
InChIKey: OEIQZOOOTUDSSF-GSLMAQGVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1758.15
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: NHGOYZZJDWYVQI-FFXBNGEDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 471.49, ALogP 2.5, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: JGUOGNSDGFZULK-QGOAFFKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.6, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): N#CC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CNCC6)ncc4c(=O)n3CC(F)(F)F)n2)CC1
InChIKey: RVIKUEQPEPKOQM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.49, ALogP 3.48, HBA 9, HBD 2, PSA 113.45, QED 0.43
Compound (SMILES): CC(C)(CCc1cccc(O)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: PGVJZVYNLPALON-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 382.46, ALogP 2.97, HBA 5, HBD 5, PSA 105.58, QED 0.43
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(N3CCOCC3)cc2)C(=O)NC1=O
InChIKey: MLIGBNHAJFKGMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.42, ALogP 2.01, HBA 6, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(O)cc(O)c12
InChIKey: WRKDFSOCHUEPJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 492.96, ALogP 4.55, HBA 7, HBD 3, PSA 97.38, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@@H](C)c1ccccc1
InChIKey: GUTIIYCXIXRNPB-NSHDSACASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.56, ALogP 2.51, HBA 4, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: RAQLJKDOWVEJCN-YPNSCLPHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.5, ALogP -0.55, HBA 12, HBD 2, PSA 171.96, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3cccs3)nn2-c2ccc(O)cc2)cc1
InChIKey: CGIIHSALQHQHQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.46, ALogP 3.43, HBA 8, HBD 4, PSA 112.3, QED 0.29
Compound (SMILES): Fc1cccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: HGKVEYSPTSSRAG-KXTWHKPSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 396.51, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIKey: VUBVBCFCFVJNCF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 505.5, ALogP 3.35, HBA 5, HBD 1, PSA 89.33, QED 0.51
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: MGAIFRRBCBCQFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey: PXWCYACVBRUFQF-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.22, ALogP 2.06, HBA 7, HBD 1, PSA 110.9, QED 0.28
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIKey: IYBHJPNFVKYDOX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fluorescent substrate using as TBIS-1 substrate incubated for 180 mins by biochemical assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.9, ALogP 2.07, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)ccc1O
InChIKey: WFZLZUMSNYZMQL-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 2.37, HBA 4, HBD 4, PSA 103.45, QED 0.44
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CCC)c(=O)oc3c2)CCCC1
InChIKey: VHEHKCQNYJDYMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 328.45, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)nc4)n3c2)o1
InChIKey: UTBSDUWDAGZLFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12
InChIKey: VOVDTTBOHKOABC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 441.5, ALogP 5.19, HBA 5, HBD 1, PSA 76.38, QED 0.42
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: JFCDSZVRDJZDRF-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by multimode plate reader assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 297.35, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)Cc1ccc(C(=O)NO)cc1
InChIKey: NGDANKAMBOAKJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.59, ALogP 3.84, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2cc(F)ccc2[nH]1
InChIKey: ANBJDEWIAPJPGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.36, ALogP 3.22, HBA 4, HBD 2, PSA 79.78, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2cc1O
InChIKey: ZOHYFXUFWRSZAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 312.28, ALogP 2.87, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)[C@@H]1CO2
InChIKey: IGUDRQBHUOBFPO-ISKFKSNPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 435.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.82, QED 0.56
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UOTLVAPQQJMMEH-NHDPSOOVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.49, ALogP 5.2, HBA 5, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: ZMHKZSOHAKUOTQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 37931.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 402.52, ALogP 2.14, HBA 6, HBD 5, PSA 111.2, QED 0.29
Compound (SMILES): CO[C@@H](C(=O)Nc1ccc(-c2cnc(N)c(C(=O)NC(C)C)c2)c(C)c1)c1ccccc1
InChIKey: IOKLKQZHTSIJJH-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.52, ALogP 4.1, HBA 5, HBD 3, PSA 106.34, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: OOGXISNKDVPZJL-YRVHBCJASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 688.63, ALogP 8.01, HBA 7, HBD 1, PSA 105.09, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(C/C=C/CN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: WBDNRODMXIVRIW-ANAIMFLESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 555.77, ALogP 6.03, HBA 5, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): O=C(O)c1ccc2ccc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nc2c1
InChIKey: HQQUENXTSKMGBB-HVJVJISESA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin)
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.39, ALogP 3.36, HBA 8, HBD 4, PSA 129.34, QED 0.37
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(N)cccc3F)nc21
InChIKey: NBLPZTHALLWALD-YZZKKUAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.1, ALogP 4.47, HBA 9, HBD 1, PSA 122.77, QED 0.26
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2N1
InChIKey: FVLJNPGRJXOJPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.53, ALogP 3.89, HBA 5, HBD 2, PSA 68.82, QED 0.6
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(cs1)-c1ncnc3cc-2sc13
InChIKey: PZYHYOBAASYQAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(Br)ccc2OC1C(F)(F)F
InChIKey: FCUVZLGTWMOXRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization preincubated with compound for 5 mins followed by UDP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.05, ALogP 3.39, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): COc1cccc(CN2CC(C)(C)Oc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: IIVFQRPDFQWYIO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 6012 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.5, ALogP 5.05, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1ccc(F)cc1Cl
InChIKey: WEKXWKLEXYHQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.92, ALogP 4.46, HBA 7, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: CJBXRORBSQZMQI-QFEZKATASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4446.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CC[C@@H](c3ccc(Cl)cn3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KSQCOKRJNWPXJJ-MRXNPFEDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 512.99, ALogP 3.98, HBA 8, HBD 1, PSA 106.78, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NCC(=O)OC(C)(C)C)c(CCc3ccccc3)nc2c1
InChIKey: KLJMRILPGVDQRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.55, ALogP 5.14, HBA 7, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: CXURQFXHOSDLEY-FWBANIIHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 668.84, ALogP 5.8, HBA 8, HBD 5, PSA 136.15, QED 0.09
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cc(Cc2ccccc2)n1
InChIKey: NRJMXKMEIUHQDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.3, ALogP 1.13, HBA 3, HBD 2, PSA 85.08, QED 0.87
Compound (SMILES): O=C1NCCN1CCOc1cc(Br)ccc1-c1nc(CCc2ccccc2)cs1
InChIKey: IXWPPUFLMWIZKL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 472.41, ALogP 4.76, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)c(C)c3)(C(F)(F)F)C2)cc1
InChIKey: GZJHTGVMRWRAHB-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 539.48, ALogP 5.43, HBA 5, HBD 2, PSA 92.79, QED 0.31