lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Nc3cccc(Cl)c3)cc2c1
InChIKey: KKIQOEOELHJGQJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.84, ALogP 4.66, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: WMBZXRBCKZDGOZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant RIPK3 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscanTM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.52, ALogP 6.53, HBA 5, HBD 2, PSA 80.32, QED 0.27
Compound (SMILES): Cc1ccc(C)c(Nc2nc(C(=O)NS(=O)(=O)N(C)C)co2)c1
InChIKey: NTEZCNIXDVFCNP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.39, ALogP 1.57, HBA 6, HBD 2, PSA 104.54, QED 0.86
Compound (SMILES): O=C(Cc1cncc(Br)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: DHZCSVPCMGPDII-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 469.26, ALogP 2.89, HBA 5, HBD 2, PSA 96.45, QED 0.56
Compound (SMILES): O=C(CCn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NO
InChIKey: ZLEQGSNTSDTFLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.38, ALogP 1.3, HBA 6, HBD 2, PSA 93.33, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Br)cc3)c2)cc1
InChIKey: UHDJHYKLBYZQHK-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.33, ALogP 5.45, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.O.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: GKFHDCZYJHUPEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3cc(O)c(O)cc23)cn1
InChIKey: AHHDYIQPAPRLRB-JYFHCDHNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 583.66, ALogP 3.3, HBA 9, HBD 4, PSA 162.43, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIKey: AQLFNWINMCVDSP-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.52, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3cc(F)c(-c4cccc(C)n4)cc3F)c(=O)n(CCCCN)c2n1
InChIKey: NELFAFAXIZFQJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 450.49, ALogP 3.89, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: REIVOQREMFIWSD-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.65, ALogP 3.66, HBA 8, HBD 2, PSA 116.76, QED 0.52
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WAIBVHNJKCQGIZ-BWEQQSCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Partial agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 1 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 2504.8
Compound (SMILES): Cc1cc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCNCC2)ccc1C#N
InChIKey: GCFQDSIVYOJTOA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.59, ALogP 5.44, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccn(C3CC3)n2)cc(-c2ccc(OCCCC(F)(F)F)cc2)[nH]c1=O
InChIKey: XWVYOLHEVRZHCO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 606.52, ALogP 7.11, HBA 6, HBD 2, PSA 98.24, QED 0.15
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1C2CCC1CC2
InChIKey: BHXGEUBWASTMBA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.48, ALogP 2.18, HBA 8, HBD 1, PSA 97.42, QED 0.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(C(F)(F)F)nc2cc(C(N)=O)ccc21
InChIKey: FJWREMVYYZFGEN-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.6, ALogP 3.64, HBA 10, HBD 3, PSA 177.97, QED 0.2
Compound (SMILES): O=C(CCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: MEUGCPLPAYIBOF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(Cl)c(O)c2)n1
InChIKey: UUBPVUULNCOTKK-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 in HEK293 cells assessed as reduction in me3-RCC1 level incubated for 3 days by Western blot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.95, ALogP 4.22, HBA 6, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(NC(=O)OC(C)(C)C)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: FUNXDKLHEOUJDS-MIQSGCGPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.65, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCC)c3CN1CC2
InChIKey: YRIGEEYYMGNBLH-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.38, ALogP 5.09, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): COc1cccc(CCOc2ccc(Cl)c3ccccc23)n1
InChIKey: IOZSGJSSDITOHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.78, ALogP 4.52, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3scc(Cl)c23)cc1
InChIKey: QJNLSXLGCRFFQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.83, ALogP 3.49, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)C(=O)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: CQSXCOJVRDNCPQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.69, ALogP 3.21, HBA 8, HBD 0, PSA 75.32, QED 0.53
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP using biotin-tagged Histone H3 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)ccc1OC
InChIKey: LLPUFYDDUPBNQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.59, ALogP 4.41, HBA 6, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(C(F)(F)F)cc23)cc1
InChIKey: JPXQSNBBPBIYDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.38, ALogP 3.86, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Cl)cc2)o1)NO
InChIKey: CHPIFUUQOAZPMR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 14.57 nM (pChEMBL 7.840000152587891)
Descriptors: MW 365.82, ALogP 3.18, HBA 5, HBD 3, PSA 104.46, QED 0.36
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): COc1cc(-c2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)cc(OC)c1OC
InChIKey: UWPHIEXSDPZLFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DZDIOKWJLFYZDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CN1CCCN(CCNC(=O)Nc2ccc3c(c2)CCN3Cc2ccc(F)cc2)CC1
InChIKey: YEKCDQPVQMSANA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 3.15, HBA 4, HBD 2, PSA 50.85, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-ZIQFBCGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 398.3
Compound (SMILES): COc1ccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)cc1
InChIKey: OUKDOMCENIUHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 258.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.14
Compound (SMILES): O=S(=O)(Oc1ccccc1C(F)(F)F)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: RTVHWDDSELODJC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 554.55, ALogP 5.46, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(Cl)ccc32)[C@H](CC(C)(C)C)N1C
InChIKey: XWQWSVNMTNZUMN-ULWUHOHFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 614.55, ALogP 7.04, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): O=C1CCCN1c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: ARFLRXNPEIKCGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 3.56, HBA 5, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2ccccc2c1
InChIKey: CISYTKIPJVVEHB-JTSJOTPCSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 742.78, ALogP 5.93, HBA 6, HBD 3, PSA 147.56, QED 0.17
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1)c1ccc(N2CCOCC2)cc1
InChIKey: JECSUSYQYKTLPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in CHO cells using acetylthiocholine as substrate incubated for 30 mins by DTNB reagent based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.04, HBA 5, HBD 3, PSA 98.93, QED 0.5
Compound (SMILES): CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: OFIZPJSKLVIVNG-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 289.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)C(=O)O
InChIKey: UJYWZNAMLZTPTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.41, ALogP 4.14, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cn(Cc2cccnc2)c2ccccc12
InChIKey: REPAOSCPUIWQRP-RJTULKDBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 336.4, ALogP 4.63, HBA 4, HBD 0, PSA 65.4, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: PYOHEUZJJMWWMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.55, ALogP 4.01, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCC[C@H]3CO)nc2N1C1CCCC1
InChIKey: LQPBRMWKFJKVSW-JTHBVZDNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 300.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.5
Compound (SMILES): FCCOCCOCCOc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: WDGXHNXDBPZJAN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.29, ALogP 4.44, HBA 5, HBD 0, PSA 53.47, QED 0.44
Compound (SMILES): CCn1ncc2c(NC(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: OYXCGRVWPPYPGL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 339.45, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): N#Cc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: NHDUWNXYIKSCTM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.53, ALogP 3.54, HBA 9, HBD 2, PSA 120.57, QED 0.34
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2cccnc2c1)CC3
InChIKey: KHUCLHFXODHNCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.49, ALogP 5.21, HBA 5, HBD 0, PSA 47.73, QED 0.4
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(OCc2ccccc2)c1
InChIKey: ABFZMMVXSKGMJL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 361.49, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1C
InChIKey: WMGMSDATVMJVOZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 547.62, ALogP 3.55, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(Cl)c1Cl)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZNTRQSRSBVJTIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 686.5, ALogP 8.8, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(Cl)c1
InChIKey: CPGFSNUZSQCPLL-YDHLFZDLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 432.96, ALogP 1.65, HBA 5, HBD 4, PSA 130.39, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: JLPBQBHCLMXWOR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.43, ALogP 5.06, HBA 5, HBD 2, PSA 96.55, QED 0.29
Compound (SMILES): C=CC(=O)NCCC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(-c5ccc(F)cc5)c4)ccc3C)cn2)c1
InChIKey: KYKVWUNAVYUTON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 642.69, ALogP 6.71, HBA 7, HBD 4, PSA 142.18, QED 0.09
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: WBJZVUPGWANLHC-RIERNIPTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1ccnc2ccccc12
InChIKey: VKCGFPFUOZQWSP-VYRBHSGPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.4, HBA 6, HBD 2, PSA 72.84, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3OC)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: JPCKBBBQMDVNHJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 456.5, ALogP 3.51, HBA 7, HBD 1, PSA 87.38, QED 0.41
Compound (SMILES): COc1cccc(CN(CCCc2ccccc2F)C2CCC2)c1OCc1ccccc1
InChIKey: KZOIYQAEEQKJSB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.57, ALogP 6.4, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): Oc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: VXEHYTTZIRUXJX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.38, ALogP 3.56, HBA 4, HBD 2, PSA 53.84, QED 0.72
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)CC3)n2)sn1
InChIKey: JRUFBZGMCKTNQR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.43, ALogP 1.94, HBA 8, HBD 1, PSA 80.97, QED 0.86
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MLPWFQNKSUJSET-VWLOTQADSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 571.52, ALogP 4.13, HBA 9, HBD 3, PSA 171.68, QED 0.1
Compound (SMILES): COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIKey: RLKWUVAMXJUOAR-HXUWFJFHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.58, ALogP 2.39, HBA 7, HBD 2, PSA 134.35, QED 0.55
Compound (SMILES): CNC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: IOLSPOBHUBCFFI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.36, ALogP 4.97, HBA 6, HBD 1, PSA 77.11, QED 0.39
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc(O)c3)O2)nc(N2CCOCC2)n1
InChIKey: WLWHYXDBZQLZLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 445.48, ALogP 2.58, HBA 10, HBD 3, PSA 131.01, QED 0.55
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: MZCCPKGFXCDFHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 4028 nM (pChEMBL 5.389999866485596)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(c1)sc1nncn12
InChIKey: OSXXJJFPJYFCPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.27, ALogP 2.56, HBA 4, HBD 0, PSA 30.19, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: PVVIHCLVLRBRAA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 4841.72 nM (pChEMBL 5.320000171661377)
Descriptors: MW 604.14, ALogP 5.53, HBA 7, HBD 6, PSA 140.3, QED 0.09
Compound (SMILES): N#CCOc1cc(F)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OUVWZPPMRFXVAK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.48, ALogP 2.17, HBA 8, HBD 2, PSA 125.81, QED 0.55
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(C)c3cccnc23)cn1
InChIKey: XEPCAIUIHZEYAD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.56, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): Nc1cccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)c1
InChIKey: NKRFEKCLNDSTNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.37, ALogP 4.7, HBA 3, HBD 3, PSA 66.73, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F
InChIKey: OHVWXVDXHOPOLT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 292.29, ALogP 4.57, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(NCC(C)C)n1
InChIKey: JYDDZHVWLDZGJX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.54, ALogP 2.62, HBA 8, HBD 2, PSA 110.61, QED 0.53
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1ccn[nH]1
InChIKey: BVJVUANMJAFTAZ-MFOYZWKCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCNC)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: IPKOTWUYIAGZGD-IBGZPJMESA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 500 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 528.64, ALogP 3.5, HBA 10, HBD 3, PSA 148.34, QED 0.22
Compound (SMILES): COc1ccc2sc3nncn3c2c1
InChIKey: FEDGPCZYTWHFKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): C#CCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: IZLWVIKZCWZSOF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3AR preincubated for 4 hrs followed by [3H]PSB-11 addition and measured after 0.5 hrs
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 513.51, ALogP 0.93, HBA 10, HBD 1, PSA 133.77, QED 0.21
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(C#N)CCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZYOSYPWTRUISOS-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 410.5, ALogP 2.88, HBA 8, HBD 1, PSA 99.95, QED 0.71
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5ccccc5)c4C)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: BAKVIQQHCOACDF-SSEXGKCCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 643.79, ALogP 6, HBA 9, HBD 2, PSA 104.62, QED 0.21
Compound (SMILES): O=c1c2cc(-c3ccccc3-c3nn[nH]n3)ccc2nc(-c2cccs2)n1Cc1ccc(Cl)cc1
InChIKey: PLXMJRQCORBOIN-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of human GSTM2 by spectrophotometric analysis
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 496.98, ALogP 5.67, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)CC1
InChIKey: XHJWKXYFMDRCTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 366.39, ALogP 2.93, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CC7(CC(Nc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: ANFFPFFAJDSUIN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 847.93, ALogP 4.53, HBA 12, HBD 2, PSA 189.03, QED 0.22
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2)cc1OC
InChIKey: AQEUHMVXNPPABI-KHOVPCMASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 720.65, ALogP 6.25, HBA 9, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of PARP4 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PQPLSRXKNYIIPW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 611.34, ALogP 6.3, HBA 5, HBD 1, PSA 68.92, QED 0.21
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: WGYGPIXPXCENCU-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.5, ALogP 1.44, HBA 8, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)Cc1nn(C([2H])([2H])[2H])nc1-2
InChIKey: MVSHIEBIQWJDRW-WTJPRRJNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: DCXHHJBCXOPIDF-UDPZDISYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2118.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCCC(C)C3)nc2N1C1CCCC1
InChIKey: MIRVHAMRCDOLJQ-PIFIWZBESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1734.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 561.73, ALogP 4.35, HBA 8, HBD 1, PSA 94.14, QED 0.53
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc3c(c1)CCN3Cc1ccc(F)cc1)C(=O)C2
InChIKey: KOMNRJZNTBOCLX-OPEAARRCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.58, ALogP 4.53, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: WIRYPTJCDMKAIN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1-alpha1 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.7, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.64