lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1
InChIKey: GSYUZRLLPWNNAL-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 5286 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.4, ALogP 2.19, HBA 8, HBD 3, PSA 122.26, QED 0.49
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC(c2ccccc2)C1=O
InChIKey: ALMZJEZKZKZSND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 3.29, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.56, ALogP 2.45, HBA 4, HBD 4, PSA 120.16, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIKey: PLCWPBSECRRKQV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.59, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: IGNHIECBXXHFPK-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 546.68, ALogP 3.22, HBA 11, HBD 2, PSA 116.57, QED 0.46
Compound (SMILES): O=c1ccc2ccc(OCCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: RQGRLYYDJBPFAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: LCCPCUUPIJJMAO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): C[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: DWPITEDBCBAYRP-KJAPDMNUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 507.87, ALogP 0.36, HBA 11, HBD 6, PSA 192.31, QED 0.21
Compound (SMILES): CN1CCN(CCCN2C(=O)c3ccccc3/C=C\c3ccccc32)CC1
InChIKey: GRZVXITWIIKNCX-QXMHVHEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.49, ALogP 3.45, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: FSJGFYIBZOXTAU-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.55, ALogP 2.71, HBA 7, HBD 2, PSA 121.36, QED 0.57
Compound (SMILES): O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccccc3)cccc21
InChIKey: SQKVLCOTFDSXBV-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.32, ALogP 2.67, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)nccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
InChIKey: XBTIYCBDXXSEQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.59, ALogP 5.29, HBA 6, HBD 3, PSA 115.48, QED 0.31
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: BLIZGFRNWCLCQF-FNORWQNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.37, ALogP 4.66, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NN5CCN(C)CC5)cc4OC)ncc3-n3cnnc3[C@H]2CC)cc1
InChIKey: MERYXOYVDBUNKA-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.71, ALogP 3.57, HBA 12, HBD 2, PSA 125.8, QED 0.28
Compound (SMILES): N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
InChIKey: OVFSODMEEKDHLJ-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.47, ALogP 2.55, HBA 6, HBD 3, PSA 102.22, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: QIBUCIJBAGYNNV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CCC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: CHANUIZMJBMTFD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BWRFQNITTBVUMD-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 434.43, ALogP 1.51, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): [N-]=[N+]=Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIKey: MWYATBUXLGWSNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 3.77, HBA 5, HBD 1, PSA 117.02, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ZYILDTWBSDDXCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIKey: SZMOWGILEHUXQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.85, ALogP 3.74, HBA 5, HBD 2, PSA 80.04, QED 0.79
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)Cc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: AKIDTLCTKBRPRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 481.43, ALogP 5.1, HBA 6, HBD 1, PSA 92.6, QED 0.37
Compound (SMILES): O=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIKey: MCZZODFVQRRXCY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha1B receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.01, ALogP 5.3, HBA 4, HBD 1, PSA 48.71, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1
InChIKey: SIKMVWPMDNIKAY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 346.39, ALogP 3.58, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1)c1cccc(F)c1
InChIKey: YHKFINANPKLBEQ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.39, ALogP 3.75, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): COc1ccc(Cn2c(CCN3CCOCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1
InChIKey: HYTSWLBRBXHFHG-YBQPEQHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 715.86, ALogP 3.88, HBA 10, HBD 3, PSA 153.43, QED 0.11
Compound (SMILES): CN1CCCCC1CCN1c2c(Cl)cc(Cl)cc2Sc2cc(Cl)cc(Cl)c21.Cl
InChIKey: SSSRLBHGILGLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5HT2A receptor expressed in CHO-K1 cells
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 462.27, ALogP 7.78, HBA 3, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): O=C(c1cc(F)ccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: FIOLWNKABYNAOW-XYPHTWIQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KEWSSFSLZFTZRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 363.42, ALogP 2.27, HBA 4, HBD 2, PSA 90.98, QED 0.77
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC3CCC(C2)N3C)n1
InChIKey: CDEQFDSQRKTMBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.51, ALogP 3.91, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(O)COC(C)(C)C)CC3)nc12
InChIKey: ZYBJFEVUVOJYBE-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.55, ALogP 2.97, HBA 7, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3n2)c1
InChIKey: URGBIUCKHXCQQH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PRGJBPWRXSZAJA-UHFFFAOYSA-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 = 252.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.97, ALogP 1.82, HBA 5, HBD 2, PSA 95.74, QED 0.69
Compound (SMILES): O=C(Nc1nocc1Cl)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: RQDZBCOQVHZVNG-CALCHBBNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 8667 nM (pChEMBL 5.059999942779541)
Descriptors: MW 473.36, ALogP 5.37, HBA 5, HBD 1, PSA 70.84, QED 0.54
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
InChIKey: TVMYUJCGKRHDRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.59, ALogP 3.91, HBA 7, HBD 3, PSA 118.72, QED 0.34
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc2cc(Cl)sc2c1
InChIKey: OLMQMLAFQYVQPT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 332.86, ALogP 3.95, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)[C@H]1CC[C@H](NS(=O)(=O)Nc2ccccc2)CC1
InChIKey: ACNMRZHJSQIJAG-CTYIDZIISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 513.39, ALogP 3.86, HBA 5, HBD 4, PSA 119.89, QED 0.19
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: IBIYJKFFDZZNNT-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 712.57, ALogP 8.54, HBA 5, HBD 2, PSA 104.65, QED 0.19
Compound (SMILES): Fc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: DEGSUXMFHIVOEM-NDENLUEZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 282.36, ALogP 3.52, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C[C@@H](CN1C[C@H]2C[C@@H]1CO2)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: PADGPGDQZXNXPT-UWUFEASWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.66, ALogP 4.44, HBA 8, HBD 0, PSA 64.38, QED 0.36
Compound (SMILES): CC1CCN(C(=O)c2ccc3occc3c2)CC1c1cc(C(F)F)nc2ncnn12
InChIKey: LYEXNMDIPNPRIQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of 6xHis-tagged human recombinant PDE1B1 expressed in HEK cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.41, ALogP 4.07, HBA 6, HBD 0, PSA 76.53, QED 0.51
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(C)c(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: WZOVXNKWRTVWKI-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 511.69, ALogP 6.78, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): FC(F)(F)c1nccc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: RUEXKBWCUUFJMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 329.29, ALogP 4.27, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): COC(=O)C1(C)CC1c1coc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: LCFNKEOIAZLRBA-BAZDSOKHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.51, ALogP 3.33, HBA 8, HBD 0, PSA 103.35, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HUZCDRPMUZPBPS-GICDRNJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 4268 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1636.89
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2CO)n2nc(C3CC3)nc12
InChIKey: JZHAHQMDSXAIIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 2.47, HBA 6, HBD 2, PSA 96.95, QED 0.74
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(C)C
InChIKey: FBQJKWKYADUIFB-MXEBGMNDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1216.5
Compound (SMILES): CC(=O)c1nnn(-c2ccc(Cl)cc2)c1C
InChIKey: OZONUSMRKZZGLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 235.67, ALogP 2.43, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NUKKUYVUGIEVRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 464.84, ALogP 5.34, HBA 6, HBD 4, PSA 100.2, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@@H]1[C@@H]2O
InChIKey: MULGIEVPXCNQLQ-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: BBTQZRHMEIWKAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 594.2, ALogP 7.52, HBA 6, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: KTRMJKQOUKCMMD-MIAKESKMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.58, ALogP 4.73, HBA 5, HBD 1, PSA 51.29, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(C)cc3)s2)cc1
InChIKey: QWYBNZBBHWLLPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 0.529 nM (pChEMBL 9.279999732971191)
Descriptors: MW 428.51, ALogP 5.61, HBA 5, HBD 1, PSA 68.29, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2cccnc2)n[nH]1)c1ccccc1
InChIKey: JPJWLXDMTIOTSV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 265.28, ALogP 2.12, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Fc1cc(F)cc(Sc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: PWKWAKJEHNCJDL-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 365.41, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(F)F)cc4)cc3c2)c1CO
InChIKey: VGSIIVYVVBWFFZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.41, ALogP 3.98, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccc(F)cc3)N2)c1O
InChIKey: ZIPWDWVAJAFUJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.87, ALogP 3.01, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2F)nc1C#N
InChIKey: ODGPDTHYRQCSNH-GGAORHGYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 14820 nM (pChEMBL 4.829999923706055)
Descriptors: MW 511.62, ALogP 5.05, HBA 5, HBD 2, PSA 101.88, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)c(F)c1
InChIKey: BQFBEPKOWMVSIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 232.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 531.29, ALogP 6.65, HBA 3, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): N#Cc1ccc(C(C(N)=O)N2CCC2c2ccc(Cl)cc2)cc1
InChIKey: HJVJIZUPAQKKKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.8, ALogP 3.19, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: MLJSLUPFTZFDRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 516.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: YRTQLIULUQYXGU-GMAHTHKFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 348.53, ALogP 5.17, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccc2cccc(/C=C/c3n[nH]c(=O)o3)c2c1
InChIKey: FYCHMJRHAXMZRI-SOFGYWHQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 268.27, ALogP 2.7, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Cl.NCCOC(=O)SCc1ccccc1
InChIKey: GESUGTUKCCMNQN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 211.29, ALogP 2.02, HBA 4, HBD 1, PSA 52.32, QED 0.77
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cccc(C5CCN(C)CC5)c4)cc3c2)n1
InChIKey: AZVGDWMIWNETNG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.62, ALogP 5.57, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)nc2-c2ccccc2O)cc1
InChIKey: GWSNBODLEILIJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.44, ALogP 2.95, HBA 6, HBD 2, PSA 111.1, QED 0.55
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1cnn2ccccc12
InChIKey: VARHZJVBOVJDPK-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.81, ALogP 2.61, HBA 6, HBD 2, PSA 67.14, QED 0.77
Compound (SMILES): CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYNAHCKXSBKYTA-FRJWGUMJSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 416.42, ALogP -1.79, HBA 12, HBD 4, PSA 191.78, QED 0.4
Compound (SMILES): CCNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: WMKQKCZJMSQJLS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.51, ALogP 2.67, HBA 8, HBD 3, PSA 117.04, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: DQJGSYYODPDXOU-FSRXPCKUSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins in presence of 2 % HSA by HTRF assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 3511.16
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1-c1ccnnc1
InChIKey: ZYRQHVIUTUPUQS-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.46, ALogP 4.14, HBA 7, HBD 3, PSA 115.2, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NMXSKMOZDYUBHU-JLQGYNGPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1114.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(C(N)=O)cc4)cc23)c1F
InChIKey: RELYPZXUHXUCKI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.5, ALogP 3.38, HBA 6, HBD 3, PSA 147.9, QED 0.32
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(Cl)c2)CC1
InChIKey: NPVINTHTFSBGKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.32, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
InChIKey: XUDADWUSJUXKJW-LJQANCHMSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.62, ALogP 4.07, HBA 8, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIKey: YJDFDGGUWRJURI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.59, ALogP 6.36, HBA 5, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)C1CCC1
InChIKey: QWCXRPHWADERKC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.47, ALogP 4.91, HBA 4, HBD 3, PSA 99.35, QED 0.39
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)ccnc4[nH]3)n[nH]c2cn1
InChIKey: XMZNOYYSOPNIAQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): CN1COc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: KDMVVQOQEKIXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 439.49, ALogP 4.04, HBA 6, HBD 0, PSA 68.04, QED 0.54
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: AFDLGRZOMYLAQI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.52, ALogP 4.69, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Oc3ccccc3)c12
InChIKey: PKPCBHYQAOQDGE-IRLDBZIGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 627.63, ALogP 6.31, HBA 8, HBD 2, PSA 127.74, QED 0.23
Compound (SMILES): CC[C@H](N[C@H]1CC[C@@]2(OC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIKey: FGPMICJYDSZBIT-YRBIGKLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccco1
InChIKey: RVXUCDYZOPPLSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 410.4, ALogP 5.16, HBA 5, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIKey: KVOCJNGEVONQQF-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.47, ALogP 2.92, HBA 8, HBD 2, PSA 94.17, QED 0.55
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1
InChIKey: JJZBAWFKKKWSHN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.53, ALogP 6.45, HBA 7, HBD 2, PSA 85.09, QED 0.35
Compound (SMILES): Cc1nc(NC(=O)NCCOc2ccccc2Cl)sc1C#Cc1ccncc1
InChIKey: OQKRWTOIBYHOIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.9, ALogP 4.1, HBA 5, HBD 2, PSA 76.14, QED 0.49
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ccccc12
InChIKey: RQOXQFWLPWTPPB-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 500.59, ALogP 4.42, HBA 5, HBD 2, PSA 79.36, QED 0.48
Compound (SMILES): C[C@](O)(Cn1cc(Br)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LEGHONJHDMCQKI-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.19, ALogP 2.93, HBA 5, HBD 2, PSA 90.94, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: BTQYMOIZIRVQSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 541.63, ALogP 2.74, HBA 10, HBD 1, PSA 137.18, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(CC(=O)c3ccccn3)C2=O)cc1
InChIKey: REDGQWBSQPEIQS-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.39, ALogP 0.88, HBA 6, HBD 1, PSA 127.5, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccc([N+](=O)[O-])cc2O)NC1c1ccccc1
InChIKey: POZNWCKQNSXBRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.29, ALogP 1.94, HBA 6, HBD 3, PSA 116.86, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CO)c4)cc23)cn1
InChIKey: JXTWACOOHZYGQU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.39, ALogP 2.77, HBA 6, HBD 3, PSA 113.02, QED 0.49
Compound (SMILES): Cl.Nc1nc(=O)[nH]s1
InChIKey: JTVUYAHWWMVXBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 117.13, ALogP -0.59, HBA 4, HBD 2, PSA 71.77, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4O)cc23)c1F
InChIKey: BSDXMIAAXGLWBS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: KNIPHGXUVWAHCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.5, ALogP 5.37, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(O)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IMKLRBOMXNZCII-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 5937 nM (pChEMBL 5.230000019073486)
Descriptors: MW 654.72, ALogP 3.91, HBA 9, HBD 3, PSA 157.63, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: YIKYKYFYFWNCSE-PDDLMNHVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 563.68, ALogP 4.9, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: JREVRFYRPJSEHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.51, ALogP 5.91, HBA 4, HBD 2, PSA 83.56, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(OC(F)(F)F)ccc1N2
InChIKey: OEFDEEXEDSBTQR-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 401.43, ALogP 5.72, HBA 4, HBD 1, PSA 36.86, QED 0.7