lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: UIEBFHMSKKNVIG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 633.58, ALogP 7.75, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(NC(=O)CCN4CCCC4)ccc2c3=O)cc1
InChIKey: IORXHVSFCDPREC-YYDJUVGSSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 568.72, ALogP 4.58, HBA 7, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: PHIMQWNDIYGVRS-ZFWWWQNUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.82, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: MRHCYDNZRCFAPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.69, ALogP 6.99, HBA 5, HBD 2, PSA 64.68, QED 0.24
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: RUDSQAKPIYHENP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.47, ALogP 2.66, HBA 5, HBD 1, PSA 82.59, QED 0.81
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1
InChIKey: UTHZHWWWTOWRMG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 379.49, ALogP 4.4, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]nc(OC)c4c3)c2F)c1
InChIKey: WJONPNKRHKNNAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 470.46, ALogP 3.45, HBA 6, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccc(F)nc2)CC1
InChIKey: FYXSMUQNNSCPKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 366.37, ALogP 3.83, HBA 5, HBD 0, PSA 62.04, QED 0.66
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(F)cc1
InChIKey: LNTUQEQVBMRDNL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.2, ALogP 4.08, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): CC(C)(N)c1nc(-c2ccccc2)c[nH]1
InChIKey: PCWRXBYSADPRLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 201.27, ALogP 2.27, HBA 2, HBD 2, PSA 54.7, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCCN2CCCCC2)cc1
InChIKey: APJQUZJJYBHJSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.49, ALogP 1.11, HBA 4, HBD 3, PSA 87.46, QED 0.69
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TVPLPJXYUREZIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.09, ALogP 6.13, HBA 3, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): COc1ccccc1CN(C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: JAKAMJFHAQKPPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.42, ALogP 4.08, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC3CC(C2)O3)cc1
InChIKey: IKRSLQINMKBFSM-FPYGCLRLSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.54, ALogP 3.91, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: BXJGQEMBKDBWKL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro PX Assay: 293 cells stably transfected with Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of â¿¿50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to â¿¿120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.49, ALogP 5.64, HBA 6, HBD 1, PSA 94.32, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1
InChIKey: JWOADCBBHDAQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: UXVDWHLUCTXPIM-JHGYPSGKSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MEZXJJGYHMNUJA-BXXNOCLASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1148.38
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
InChIKey: HRMQWRUDFNAJDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.65, ALogP 5.53, HBA 6, HBD 2, PSA 83.38, QED 0.28
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccnc2)CC1
InChIKey: ARWZMXSVUCOHTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.49, ALogP 2.77, HBA 9, HBD 1, PSA 104.44, QED 0.44
Compound (SMILES): Nc1ccc(O)c(Cl)c1
InChIKey: ZYZQSCWSPFLAFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(CN(C)C)C1
InChIKey: GCNPOQDMYIZNHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 202.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 537.67, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cccnc4)cc3n2)C[C@H](C)O1
InChIKey: VZNYJVQPWNATIN-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: DCJZORKNDPVTHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.24, ALogP -0.27, HBA 6, HBD 4, PSA 141.49, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: MULLJXKFRXICHS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 299.31, ALogP 2.65, HBA 4, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XAWMNFFOVCNWGF-OIBXWCBGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: BCJVWMLNNVCCKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 393.53, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1c1cccc(F)c1
InChIKey: PYKKXYBBIFUYHQ-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 275.25, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(=O)c1c(O)c(C/C=C(/C)CCC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C(C)=O)c2O)c1O
InChIKey: CVUNZUGAIPMNSI-WTHRLWDASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.89, ALogP 9.97, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: SUKGENVMHOLUDE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.7, ALogP 4.38, HBA 9, HBD 3, PSA 114.96, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1OC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: VNOVJBCSHDLPEW-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)c1c(C)coc1-2
InChIKey: KZAISZDOZCGISJ-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 226.23, ALogP 2.94, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: ZTOFFSNTXCFYOR-HSZRJFAPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: KAHGRMMSKGUZKR-KBXCAEBGSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.38, ALogP 3.61, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2coc(Cc3ccccc3)n2)COc2ccccc21
InChIKey: ZAOHUZJRHLAEQB-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): Cl.N=C(N)NC(=N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PTDUYEVOOPVURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.35, ALogP -1.12, HBA 4, HBD 6, PSA 157.94, QED 0.3
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
InChIKey: JNLSTLQFDDAULK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.39, ALogP 5.19, HBA 5, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): CC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1C(C)(C)C
InChIKey: NWURBOXMBWSPTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by whole cell patch clamp method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 347.48, ALogP 3.47, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1ccccn1
InChIKey: HNNJJJZEYSNWHE-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.6, ALogP 4.3, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: WCJMFBWEOBUTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CCN1CCCC21
InChIKey: JEYLZZRJXDIHSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC[C@@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: QCFKBOORASLLJN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccc3ccccc3c2c1
InChIKey: GONLWTWOUQDZRN-KPKJPENVSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
InChIKey: MAZPMOOWHCJJOW-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.6, ALogP 5.77, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCC(C)C)CC(=O)N2
InChIKey: JRTZWZIJJWQANU-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.38, ALogP 1.9, HBA 7, HBD 2, PSA 110.61, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(CC(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: LWMCKXDMCOVSAL-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.64, ALogP 5.36, HBA 5, HBD 4, PSA 118.47, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: KEDAFUYHQHKNJJ-ZRLKGHKBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 596.49, ALogP 6.05, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccn3)CC2)nc2ccsc12
InChIKey: NNKNFKNIUOYKAC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: AABIUXXJGLXQTM-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(F)cc3)cc2NC1=O
InChIKey: MYNGMAAXQPMKNE-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 578.6, ALogP 3.84, HBA 8, HBD 3, PSA 135.3, QED 0.29
Compound (SMILES): COc1ccccc1-c1cc(C[C@H](CP(=O)(O)[C@@H](N)CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)on1
InChIKey: PAISIGRMLVYIDB-SHFQUTHWSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 604.64, ALogP 3.91, HBA 7, HBD 4, PSA 170.77, QED 0.15
Compound (SMILES): OCCc1cnccc1-c1n[nH]c(CNc2ccc(Cl)cc2)n1
InChIKey: ZTJYIMGDYBDSFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.79, ALogP 2.67, HBA 5, HBD 3, PSA 86.72, QED 0.65
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc12
InChIKey: JHXIOXUXQKRXQX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.23, ALogP 4.05, HBA 6, HBD 0, PSA 97.37, QED 0.48
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)O)nc12
InChIKey: OOIMOZIUYZYXLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 232.24, ALogP 1.25, HBA 3, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)NO)c1.Cl
InChIKey: OMWQCERVBCOYFR-RRABGKBLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length HDAC2 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: RGOGAVYFXMCDRU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 433.62, ALogP 3.75, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHLGWBGXVPRUTM-AVIQUFBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 935.06, ALogP -1.52, HBA 10, HBD 11, PSA 335.58, QED 0.04
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCCC(N4CCCC4)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: MGNLKSRTZLIFHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.54, ALogP 3.32, HBA 8, HBD 0, PSA 100.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIKey: SOAJDCMWLJVSBL-ROMGYVFFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 761.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 498.4, ALogP 3.68, HBA 4, HBD 1, PSA 92.83, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: CPIFHIPJEJIXAT-HXGGSSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: DBTKGPKFKUWLBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.45, ALogP 2.37, HBA 7, HBD 1, PSA 78.79, QED 0.56
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC4CC4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: PUFDMMKFOASBKH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.55, ALogP 0.84, HBA 7, HBD 3, PSA 139.36, QED 0.37
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4scc(C5CCCCC5)c4c(=O)[nH]3)cc2N1
InChIKey: CWYHAUKCGMBLAH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 438.51, ALogP 3.29, HBA 6, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): COc1cc2nc(NCCCCCCO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: AKOSZLHLQSSJQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.55, ALogP 3.12, HBA 8, HBD 3, PSA 91.77, QED 0.48
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CCCCC6)CC5)c(F)c4)nc3N)c2cc1OC
InChIKey: MHPFETJQFDJJNG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.64, ALogP 4.15, HBA 11, HBD 2, PSA 119.48, QED 0.35
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RJKALRUJRDNEPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 530.05, ALogP 5.42, HBA 3, HBD 1, PSA 100.48, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BQVQDNFQERKJCJ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.8
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: SPIZHJIUMWIWJF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 636.87, ALogP 4.38, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(O)C1
InChIKey: XMOYYCWQRAWENX-VGOFRKELSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 488.99, ALogP 3.34, HBA 6, HBD 1, PSA 78.79, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGRQLTLCDNNEKO-RBKBAHBVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1729.03
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)cc2n1
InChIKey: DHDCAIXEYUWCSC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 52.04 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.45, ALogP 4.97, HBA 4, HBD 3, PSA 75.86, QED 0.42
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: GKIUHMMLGAMMOO-OITFXXTJSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 540.97, ALogP 5.26, HBA 7, HBD 1, PSA 87.49, QED 0.51
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O
InChIKey: RXCVUHMIWHRLDF-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.35, ALogP 3.53, HBA 5, HBD 1, PSA 80.86, QED 0.7
Compound (SMILES): Cc1cn2c(=O)n(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: XBOASGJYBKRDNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.24, ALogP 0.48, HBA 5, HBD 1, PSA 72.16, QED 0.67
Compound (SMILES): Cc1csc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c12
InChIKey: VBQONCXEWJGAOC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 449.54, ALogP 3.55, HBA 8, HBD 3, PSA 108.06, QED 0.41
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cn1
InChIKey: XYYPAELCIOFYJI-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.53, ALogP 5.33, HBA 4, HBD 2, PSA 73.66, QED 0.54
Compound (SMILES): Cl.Cl.O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: JXVVUJJCDZDPLO-CRNVARIRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST-tagged JAK2 catalytic domain (unknown origin) using pEY (4:1) as substrate incubated for 120 mins in presence of 33P-labeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1nn(-c2cncc([C@@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-OAHLLOKOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(CCc3ccccc3)CC2)c1
InChIKey: ULHCPLHSELMUEW-QXMHVHEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.5, ALogP 3.15, HBA 3, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccccc3)n2)CC1
InChIKey: BFRYWTAMSPKLMU-KRWDZBQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 518.88, ALogP 3.33, HBA 7, HBD 2, PSA 121.93, QED 0.47
Compound (SMILES): COc1ccc(N(C)c2c(C)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: PODBKRLJPSUMHY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.56, ALogP 6.68, HBA 6, HBD 0, PSA 39.52, QED 0.25
Compound (SMILES): CCc1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(C)n3)C2)[nH]n1
InChIKey: UWYRRHICZDZAIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 364.45, ALogP 2.71, HBA 5, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCCc1ccccc1
InChIKey: QLCWJOCVGIBAKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.33, ALogP 2.47, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): CN(c1cccnc1)c1ncccc1CC(c1cccnc1)c1cccnc1
InChIKey: XYELUSDGKSFNMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.46, ALogP 4.41, HBA 5, HBD 0, PSA 54.8, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](C)c1ccccc1)B(O)O
InChIKey: NUYQIFLRVLIZGY-QMMLZNLJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.34
Compound (SMILES): O=C(Cn1c(-c2ncco2)cc2ccccc21)NCc1nc2ccccc2[nH]1
InChIKey: JVHKMJFKKFFBEZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 68160 nM (pChEMBL 4.170000076293945)
Descriptors: MW 371.4, ALogP 3.49, HBA 5, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: YUOUVPRNMIRFLT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.48, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
InChIKey: HMGJBAAAVBBSDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.35, ALogP 3.62, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): O=CC1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: AEVMGUZAIYUSQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.22, ALogP 5.25, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Br)c1ccc4cccnc4c1O3)CCCC2
InChIKey: YSWHSIGBEGDENC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.36, ALogP 6.14, HBA 4, HBD 1, PSA 61.03, QED 0.33
Compound (SMILES): COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc32)c1C
InChIKey: IKGRZHVFOMUXCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): CN(C(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DSNJRMOEDFVDJX-NTKQXJQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 537.06, ALogP 3.64, HBA 6, HBD 3, PSA 93.47, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-PTCVRNIWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): O=C(O)C[C@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: JHSUHETWKPTXFJ-MRXNPFEDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.27, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.77