lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2N[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1OC
InChIKey: YEKGEIQCLVGOON-RDGATRHJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.56, ALogP 3.22, HBA 6, HBD 5, PSA 124.71, QED 0.2
Compound (SMILES): O=C(CNC(=O)C1CCC(F)(F)CC1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)C(=O)NCc1ccccn1
InChIKey: SQYSCCANHVMMNR-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 555.41, ALogP 3.24, HBA 5, HBD 3, PSA 117.26, QED 0.39
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(S(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: BGAPAJGJVGUQCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.48, ALogP 3.08, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): CCC(Sc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LAMJBNSSIXREIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): CCCC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LAYZUOAFYSKTHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.41, ALogP 4.15, HBA 7, HBD 1, PSA 71.17, QED 0.69
Compound (SMILES): Nc1ncn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)n1
InChIKey: LLEALCABCYCHJO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 369.39, ALogP 0.58, HBA 9, HBD 2, PSA 141.81, QED 0.55
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)N(C)C2CCCCC2)NC(=O)[C@@H]1C3
InChIKey: FHNSERLXDFDZPI-HVCNVCAESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 508.66, ALogP 4.09, HBA 4, HBD 2, PSA 94.74, QED 0.59
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCc4ccc(C(=O)O)cc4)nn3)cc2)c(=O)n1
InChIKey: DCWVTUBLCMAAOD-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 444.5, ALogP 2.85, HBA 8, HBD 2, PSA 128.92, QED 0.38
Compound (SMILES): CN(C)c1cnn2ccc(N3CCC[C@H](O)C3)nc12
InChIKey: ARSZMSXGEDWYBJ-JTQLQIEISA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 261.33, ALogP 0.76, HBA 6, HBD 1, PSA 56.9, QED 0.86
Compound (SMILES): Cn1ccnc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: SMLSDEHTKHFUOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cn1cncc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: JWBBMKOSNWMTEG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ncc[nH]2)c2nc1OCCCCOc1ccnc3[nH]c(=O)n-2c13
InChIKey: QCNNETVWUTUION-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.39, ALogP 1.15, HBA 8, HBD 3, PSA 153.8, QED 0.45
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OCCO)OC(C)(C)C4)n2)cn1
InChIKey: DWGOUVPGFWYMKR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.45, ALogP 2.21, HBA 8, HBD 2, PSA 111.39, QED 0.64
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NCN3CCNCC3)nc2n1
InChIKey: LKJGQUKCSFUSSR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 2.19, HBA 8, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3/C=C/P(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: UJDFLSCSIIBLQW-AUDQAHRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 690.41, ALogP -0.51, HBA 17, HBD 6, PSA 299.93, QED 0.14
Compound (SMILES): C#CCC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: WZGRROWMZSNIGX-IHOKFDBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.58, ALogP 5.72, HBA 3, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): FC(F)(F)c1nc(-c2ccc(Cn3cnc4c(Cl)ncnc43)cc2)no1
InChIKey: ICQWEFNZDBRIHE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.72, ALogP 3.6, HBA 7, HBD 0, PSA 82.52, QED 0.5
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)N4CCC(N)C4)ccc23)cc1
InChIKey: DQNXBZMALUPXGL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 2.01, HBA 6, HBD 3, PSA 110.16, QED 0.65
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3cc(F)ccc3nc2c1C
InChIKey: GLYZNCMNBKIVBM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.45, ALogP 5.95, HBA 3, HBD 1, PSA 28.16, QED 0.46
Compound (SMILES): COC(=O)/C=C/C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: SHRYBFGXRROFFT-WTHGOZCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.6, ALogP 5.43, HBA 5, HBD 1, PSA 88.6, QED 0.24
Compound (SMILES): COc1cc([C@@H](C)N(CCCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIKey: ZSVBNHKLYJELGS-HXUWFJFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 518.6, ALogP 5.75, HBA 4, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: PFZHQCMJKQXADA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 498.57, ALogP 0.77, HBA 7, HBD 4, PSA 163.06, QED 0.43
Compound (SMILES): c1cc2cc(n1)NCCOCCNc1ccc3ncc-2n3n1
InChIKey: JCSPKPOCECQIHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Baculovirus by fluorescence polarization assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.33, ALogP 1.65, HBA 7, HBD 2, PSA 76.37, QED 0.66
Compound (SMILES): Cc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccccc4C3)c1)C2
InChIKey: SWKYUUXELZOGIT-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.46, ALogP 4.01, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: QRJWSCNVXDIJTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.28, ALogP 2.7, HBA 7, HBD 2, PSA 89.19, QED 0.82
Compound (SMILES): C=C(Br)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: WOIHHGXFPLLSAF-XYXHBKGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 540.46, ALogP 6.61, HBA 3, HBD 1, PSA 62.3, QED 0.26
Compound (SMILES): CCOC(=O)CCCCn1cc(-c2ccc(Cn3cnc(N)nc3=O)cc2)nn1
InChIKey: QWWKWCNEKKUGTH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.44, ALogP 1.26, HBA 10, HBD 1, PSA 130.81, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)C2C1C(=O)N(CCCn1cnnc1)[C@H]2c1ccc(F)cc1
InChIKey: IYLRSBFWOYTYNJ-MHJFOBGBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal Hexahistidine-tagged human recombinant IDH1 R132C mutant expressed in Escherichia coli BL21 (DE3) cells assessed as NADPH consumption in presence of alpha KG incubated for 1 hr by MST assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.43, ALogP 2.7, HBA 6, HBD 0, PSA 85.16, QED 0.6
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(C=O)cc(C=O)c3)c2cc1OCCOC
InChIKey: IGOPDJCLCPRANF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 425.44, ALogP 3.05, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COC(=O)C1CCC2=C(C1=O)C(c1c[nH]c3ccccc13)Nc1ccccc1N2
InChIKey: BYDMXHIOMKDYHL-UHFFFAOYSA-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 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 387.44, ALogP 4.15, HBA 5, HBD 3, PSA 83.22, QED 0.45
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): CCCC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: GHNJEZADVYDTIJ-HKIGIVDHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.63, ALogP 6.5, HBA 3, HBD 1, PSA 62.3, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: RUYCAWWSXLDEFW-XAZZYMPDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 612.52, ALogP 4.74, HBA 8, HBD 2, PSA 136.51, QED 0.09
Compound (SMILES): Nc1cnn2ccc(N3CC4CCCC4C3)nc12
InChIKey: PKXNMPYGTRYARB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 243.31, ALogP 1.55, HBA 5, HBD 1, PSA 59.45, QED 0.83
Compound (SMILES): C=CCCOc1nc(-c2ncccn2)nc(NS(C)(=O)=O)c1Oc1ccccc1OC
InChIKey: JALHSSIQLVEPIF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 443.49, ALogP 3.06, HBA 9, HBD 1, PSA 125.42, QED 0.37
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: HBQNVPYXBCNLOR-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cells at 10 uM incubated for 1 hr
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 503.74, ALogP 4.35, HBA 9, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): Nc1cnn2ccc(N3CCC(c4ccccc4)C3)nc12
InChIKey: VLOIZPZKLZANGK-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 279.35, ALogP 2.31, HBA 5, HBD 1, PSA 59.45, QED 0.78
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3c(C)cccc3nc2c1C
InChIKey: WCHUVSHNJXIXEE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.49, ALogP 6.12, HBA 3, HBD 1, PSA 28.16, QED 0.45
Compound (SMILES): COc1cc2c(cn1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: LRCCLTOULXBLCR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.46, ALogP 2.5, HBA 6, HBD 1, PSA 89.35, QED 0.66
Compound (SMILES): NC1CC2CC(C1)N(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)C2
InChIKey: YOBJJPFZXSADQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 421.45, ALogP 3.23, HBA 7, HBD 2, PSA 96.61, QED 0.67
Compound (SMILES): CSCC[C@H]1NCC(=O)NC1=O
InChIKey: CHMOLFRDZFBDNV-RXMQYKEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 79.66 nM (pChEMBL 7.099999904632568)
Descriptors: MW 188.25, ALogP -0.65, HBA 4, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(F)c3)c2n1
InChIKey: IOTYHGRAZUNSOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.73, ALogP 3.92, HBA 7, HBD 1, PSA 95.65, QED 0.4
Compound (SMILES): Nc1ncc2ncn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: ISGCCWFLJWFRMU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.28, ALogP 0.58, HBA 7, HBD 3, PSA 118.95, QED 0.48
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc5[nH]ncc5c4)cc23)cc(OC)c1OC
InChIKey: LZWYVPYCUCSHHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 401.43, ALogP 4.19, HBA 6, HBD 2, PSA 97.94, QED 0.46
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CC4(CNCCO4)C3)nc2n1
InChIKey: WPEWBXWOVJKGSR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 2279 nM (pChEMBL 5.639999866485596)
Descriptors: MW 423.42, ALogP 2.1, HBA 8, HBD 2, PSA 91.85, QED 0.66
Compound (SMILES): CC/C=C/CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C)cc2)c1Oc1ccccc1OC
InChIKey: QNCHWLRWPQAHFR-AATRIKPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 547.64, ALogP 5.58, HBA 9, HBD 1, PSA 125.42, QED 0.18
Compound (SMILES): N#Cc1cc(C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)ccc1F
InChIKey: RCAJUYAZKBBUPK-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 167.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.49, ALogP 1.44, HBA 6, HBD 3, PSA 141.05, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCn1[se]c3ccccc3c1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UAMNSJZMZIMIIX-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 580.93
Compound (SMILES): CN1C(=O)C(C(=O)Nc2nnn(Cc3ccccc3)n2)CCc2ccccc21
InChIKey: GDJVNPFYRWGDAR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 376.42, ALogP 1.89, HBA 6, HBD 1, PSA 93.01, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: WXQNOZLFQCDQBD-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 141.1 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.49, ALogP 1.42, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): CC1CCC(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: SZUVPYWZPMECBT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 361.41, ALogP 3.32, HBA 6, HBD 1, PSA 85.69, QED 0.52
Compound (SMILES): Oc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
InChIKey: UAHCADPNJAXUAI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.36, ALogP 5.03, HBA 5, HBD 2, PSA 71.17, QED 0.51
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cncs3)n21
InChIKey: KJEIQKFRKQIMJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 501.55, ALogP 3.59, HBA 8, HBD 1, PSA 109.66, QED 0.4
Compound (SMILES): COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)c1)C2
InChIKey: KEJYOLFEKCMESC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.58, ALogP 3.65, HBA 6, HBD 1, PSA 82.55, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: ZQYMBYVPWKXZIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 367.45, ALogP 3.29, HBA 6, HBD 1, PSA 85.88, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(Br)cc2)c1
InChIKey: SUDOUVOSYKXTMX-WEVVVXLNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.2, ALogP 3.64, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): CN(C)c1cnn2ccc(N3CC4CC(C4)C3)nc12
InChIKey: MPEDJPRCHZTKQL-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 257.34, ALogP 1.64, HBA 5, HBD 0, PSA 36.67, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cn1
InChIKey: BFSHWGJVQQQXED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12
InChIKey: DURCBZYQELFCHD-OBPILZPTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 421.63, ALogP 0.53, HBA 7, HBD 3, PSA 110.08, QED 0.37
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: SHNAOUAXXNYCRS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(NNc3ncnc4sc5c(c34)CCCC5)c3c4c(sc3n2)CCCC4)cc1
InChIKey: AIONSZQQDUCQHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 514.68, ALogP 6.57, HBA 9, HBD 2, PSA 84.85, QED 0.26
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)nn2)CCc2ccccc21
InChIKey: YEBOOLVJJQETGD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.43, ALogP 2.49, HBA 5, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCC1CCC1
InChIKey: BOXYBSKITCWECB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 533.61, ALogP 5.02, HBA 9, HBD 1, PSA 125.42, QED 0.3
Compound (SMILES): Cc1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1
InChIKey: MEWQFVCNRWMTNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): Cn1ccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccc(C#N)cc2)C3=O)n1
InChIKey: JEUSWGMEURWBAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.56, ALogP 3.75, HBA 8, HBD 0, PSA 114.52, QED 0.5
Compound (SMILES): CC1CCCOc2nc(c(-c3cnc[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KTPVXMRXSDCNNW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): C=C(C)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: JUBBFNCSJRTFAR-QASNXKAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.59, ALogP 6.28, HBA 3, HBD 1, PSA 62.3, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR partial length (R669 to V1011 residues) expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): C=C(Cl)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: MHJPHUFUJGFFSH-XYXHBKGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 496.01, ALogP 6.45, HBA 3, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cnccn3)n21
InChIKey: KVOXWMFXBCHCHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.51, ALogP 2.92, HBA 8, HBD 1, PSA 122.55, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIKey: VBRYNLHJJUQPDB-DNQXCXABSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.56, ALogP 2.19, HBA 5, HBD 2, PSA 108.47, QED 0.43
Compound (SMILES): COCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: VLETWQYGJROPOC-OGAOHHHESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.6, ALogP 4.13, HBA 6, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC1CCCC1
InChIKey: DDDCVSROCYOJTN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 533.61, ALogP 5.1, HBA 9, HBD 1, PSA 125.42, QED 0.3
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)n2CC(C)C
InChIKey: IPFCRNVQLVQVIH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.48, ALogP 1.67, HBA 7, HBD 3, PSA 127.22, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)CN(C)C)c3ncnc(N)c23)cc1
InChIKey: VJTWIJOULVGPTA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Baculovirus by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.43, ALogP 2.68, HBA 6, HBD 1, PSA 72.86, QED 0.8
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1C
InChIKey: SKECELGCEOIMAK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.46, ALogP 4.69, HBA 7, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): O=C(N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21)C12CCC3(F)CCC(CC(C3)C1)C2
InChIKey: YLPWPBPSVKMFKB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal His8-tagged human recombinant IDH1 R132H mutant expressed as Escherichia coli BL21 (DE3) cells using alpha KG as substrate preincubated with compound for 30 mins followed by substrate addition measured after 1.5 hrs by HTS assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 490.62, ALogP 5.6, HBA 5, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): CC1CCN(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: YQOOLLWMVHTWOY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 362.39, ALogP 2.26, HBA 7, HBD 1, PSA 88.93, QED 0.52
Compound (SMILES): CC(=O)c1cc(C)c(O)c(Cc2[nH]c3ccc(-c4c5ccccc5cc5ccccc45)cc3c2Cc2c(O)c(C)cc(C(C)=O)c2O)c1O
InChIKey: MEWYOGUUFYJRJF-UHFFFAOYSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/34) Hemagglutinin by surface plasmon resonance (SPR) assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 649.74, ALogP 9.17, HBA 6, HBD 5, PSA 130.85, QED 0.09
Compound (SMILES): Clc1ccc(/C=C/c2cc3c(Nc4ccc5scnc5c4)ncnc3cn2)cc1
InChIKey: DXJUYTUUULKEHL-ZZXKWVIFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human recombinant RIPK1 using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 415.91, ALogP 6.2, HBA 6, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)/C=C/[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
InChIKey: KZAMEHRJEIFASZ-CGFRDPKMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 656.42, ALogP 0.25, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Nc1cnn2ccc(N3CCOCC3)nc12
InChIKey: PAKVFYGPTSUVKQ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 219.25, ALogP 0.15, HBA 6, HBD 1, PSA 68.68, QED 0.74
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Br)c1)c1ccccc1F
InChIKey: SWCVEWYXEWKIQA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 372.21, ALogP 2.75, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)Nc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: WRLSAGKQYAORBC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.38, ALogP 3.56, HBA 4, HBD 4, PSA 109.14, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: ISKXKUSTWAXYOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 474.54, ALogP 3.08, HBA 8, HBD 2, PSA 151.46, QED 0.23
Compound (SMILES): NCC1CCCC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
InChIKey: KDIALQWZJVUHLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 463.53, ALogP 4.26, HBA 7, HBD 2, PSA 96.61, QED 0.6
Compound (SMILES): O=c1[nH]/c(=C\c2nnc(-c3ccc(O)cc3)s2)s/c1=C\c1ccc(Cl)c(Cl)c1
InChIKey: MOGXNNBWUGBVPI-IZKYPSLPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 448.36, ALogP 3.62, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: HHFJUFGQJMYAME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 298.43, ALogP 3.45, HBA 4, HBD 1, PSA 42.74, QED 0.86
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CC4CCNC4C3)nc2n1
InChIKey: HMOQDKDVYOJVKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.43, ALogP 2.72, HBA 7, HBD 2, PSA 82.62, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4ccc(OC)c(OC)c4OC)n3)cc1)CC2
InChIKey: DYOAPUJFETWRJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): C=CCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccccc2)c1Oc1ccccc1OC
InChIKey: CHYBHWDZXUCMCQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 505.56, ALogP 4.49, HBA 9, HBD 1, PSA 125.42, QED 0.23
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(Cl)c3)c2n1
InChIKey: KKPLOJRHCXVECL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.18, ALogP 3.83, HBA 8, HBD 1, PSA 108.54, QED 0.49
Compound (SMILES): CC1c2ccccc2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: JZYRKZRFJCSSTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.48, ALogP 4.41, HBA 3, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: BGRUVUHDSHQRML-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.49, ALogP 2.63, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CCCC4(CNCCO4)C3)nc2n1
InChIKey: OFIYKPJSKLXQQU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 451.48, ALogP 2.88, HBA 8, HBD 2, PSA 91.85, QED 0.63
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: OYZBUHNVPXNUQJ-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 461.99, ALogP 2.92, HBA 8, HBD 4, PSA 116.32, QED 0.49
Compound (SMILES): CC(C)c1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: NCXVATXXCGOSNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.49, ALogP 4.26, HBA 4, HBD 1, PSA 42.74, QED 0.81
Compound (SMILES): Nc1cnn2ccc(N3CC4CC4C3)nc12
InChIKey: RLHRHHIVUJJKJZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 215.26, ALogP 0.77, HBA 5, HBD 1, PSA 59.45, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)cc(C(=O)NCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)n2CC(C)C
InChIKey: YHWUKRCQVMSDIV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.48, ALogP 1.97, HBA 6, HBD 3, PSA 117.99, QED 0.48
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC2(CO)NC3(CCN(c4ccncc4)CC3)CN12
InChIKey: MHVNKWSPPZYUOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 542.06, ALogP 2.05, HBA 7, HBD 2, PSA 106.08, QED 0.52
Compound (SMILES): CCOC(=O)CCCCCn1cc(Cn2cc(C)c(N)nc2=O)nn1
InChIKey: IEUGIBOOKVQJKX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.41, ALogP 0.9, HBA 9, HBD 1, PSA 117.92, QED 0.53
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: JXCYHAAUHUGWPR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): CCC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PJJRJAVZONAJSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75