lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2
InChIKey: SURLQFZSKYXYSG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.58, ALogP 4.03, HBA 5, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIKey: NZYDVNGWXUXBMU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 3.78, HBA 5, HBD 1, PSA 73.32, QED 0.57
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(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: BGWNZULGRAKKLH-UIVHHXCWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R71H/G230A/R293Q 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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 674.41, ALogP 0.19, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Cc1nc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)sc1C
InChIKey: AJFRJJMNXBIUDF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.95, ALogP 6.38, HBA 7, HBD 1, PSA 63.59, QED 0.36
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: FUDYXUKVOLBVPN-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.56, ALogP 3.35, HBA 7, HBD 1, PSA 90.9, QED 0.61
Compound (SMILES): CNCCNC(=O)c1ccc2c(Nc3ccc(CN)cc3)ncnc2c1
InChIKey: YLDWKNSGZGXCDL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.43, ALogP 1.78, HBA 6, HBD 4, PSA 104.96, QED 0.48
Compound (SMILES): CN1CCN(c2cnc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])cn2)CC1
InChIKey: CHNRGAHSQSFAMS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.49, ALogP 3.12, HBA 8, HBD 1, PSA 104.5, QED 0.5
Compound (SMILES): COc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1
InChIKey: CAZYNLYVMYUQKO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.9, ALogP 5.71, HBA 7, HBD 1, PSA 72.82, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)sc1C
InChIKey: QPLBTEWWMKZSNY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.51, ALogP 5.72, HBA 7, HBD 1, PSA 63.59, QED 0.43
Compound (SMILES): CC1CCOc2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: HUWJTNZRWNYRJP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.35, ALogP 2.21, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: YQECEJYPECALPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 main protease expressed in Escherichia coli preincubated for 10 mins followed by substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.5, ALogP 2.22, HBA 5, HBD 2, PSA 104.27, QED 0.69
Compound (SMILES): CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: CHDMODINJRXNKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.35, ALogP 3.41, HBA 7, HBD 2, PSA 79.96, QED 0.75
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: CJCIRTWDYKBVBE-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 525.39, ALogP 2.09, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3cccc(F)c3C2)c1)N1Cc2ccccc2C1
InChIKey: VGMMMXKCMZPQHY-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 30340 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: JDILJTVEHROERM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6106 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): COc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
InChIKey: KFMRDHKVQWDRIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 525.54, ALogP 3.53, HBA 8, HBD 1, PSA 118.89, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1
InChIKey: INBHKSUIEFMDRU-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 = 990 nM (pChEMBL 6)
Descriptors: MW 475.45, ALogP 4.43, HBA 7, HBD 2, PSA 105.31, QED 0.45
Compound (SMILES): COc1cc(-c2nc(Nc3ccc(C)cc3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: ORHVQFNMLMNOFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 461.59, ALogP 6.31, HBA 7, HBD 1, PSA 65.5, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: OAEKUDSJACGENX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 446.49, ALogP 2.3, HBA 8, HBD 2, PSA 151.46, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4Cl)c3c2)[nH]n1)NO
InChIKey: RVIWUTJJROOEMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.97, ALogP 5.05, HBA 6, HBD 4, PSA 124.93, QED 0.13
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: MIDICSJSUUSAKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.51, ALogP 4.93, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1
InChIKey: KKKQSULPEWNOGH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.93, ALogP 6.07, HBA 7, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): c1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: ONMCHNHOMQZLSO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine 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 = 11354 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.41, ALogP 3.14, HBA 4, HBD 1, PSA 42.74, QED 0.86
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWLCJSWPFDHKGL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 34720 nM (pChEMBL 4.460000038146973)
Descriptors: MW 384.44, ALogP 3.7, HBA 3, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): CC1CCN(C)c2ccnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: JYQVFPCZFZOPCW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 380.38, ALogP 2.4, HBA 7, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3ccccc32)C1
InChIKey: PYPPGSJCMJUDQQ-UHFFFAOYSA-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 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 498.57, ALogP 0.85, HBA 7, HBD 4, PSA 163.06, QED 0.43
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: UHXREVPNEMVHMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 612.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): O=C(c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: ZSIJGECRTRIUKW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.43, ALogP 3.41, HBA 4, HBD 2, PSA 81.08, QED 0.69
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccccc1Nc1ccnc2ccc(Cl)cc12
InChIKey: FFUDGSBQSVLZNC-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1)
UniProt: P15682
Assay: Binding affinity to Influenza A virus Nucleoprotein assessed as dissociation constant by MST assay
Measurement: Kd = 32970 nM (pChEMBL 4.480000019073486)
Descriptors: MW 424.93, ALogP 4.08, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)c2n1
InChIKey: FUMWDXBPMNCENJ-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.74, ALogP 3.78, HBA 7, HBD 1, PSA 95.65, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VGQPGCGYMMUTSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 334.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.44, ALogP 3.49, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: JYEUEQMJHPMJBB-UHFFFAOYSA-O
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 721.79, ALogP 7.61, HBA 4, HBD 1, PSA 70.08, QED 0.12
Compound (SMILES): NC(=O)c1ccc2nc1OCCCCOc1ccnc3[nH]c(=O)n-2c13
InChIKey: BDVLYXUHXUPRHC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.33, ALogP 0.76, HBA 7, HBD 2, PSA 125.12, QED 0.67
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(F)c3)c2n1
InChIKey: XBSSMKUEULIYMO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cc(F)ccc4Cl)c3c2)[nH]n1)NO
InChIKey: SQNVVKCDXGWLBH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.95, ALogP 4.66, HBA 6, HBD 4, PSA 124.93, QED 0.14
Compound (SMILES): COc1ccc(CN(C(=O)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: CDARIYXAKAEWOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 77380 nM (pChEMBL 4.110000133514404)
Descriptors: MW 571.63, ALogP 5.04, HBA 8, HBD 3, PSA 132.58, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CC1CCCOc2nc(ccc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: RTRUTBCNJSOKHT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.35, ALogP 1.15, HBA 7, HBD 2, PSA 125.12, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 145.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.62, ALogP 3.94, HBA 4, HBD 1, PSA 83.71, QED 0.57
Compound (SMILES): CCCNC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: TVJQMNOHJPUFKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR-1 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.88, ALogP 4.58, HBA 6, HBD 3, PSA 97.4, QED 0.52
Compound (SMILES): COc1ccc(O)c(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: GVXGCJQZYGIUKH-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 438.47, ALogP 2.67, HBA 8, HBD 3, PSA 140.56, QED 0.43
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)C(F)(F)F)n21
InChIKey: WLGWBSRQTVWQOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 536.44, ALogP 4.12, HBA 6, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)o1
InChIKey: OUMWMQOMQTXCGS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 456.55, ALogP 6.46, HBA 8, HBD 2, PSA 84.07, QED 0.31
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: MSYKWZXDAOHEFN-UHFFFAOYSA-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 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 514.56, ALogP 0.47, HBA 8, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3c[nH]cn3)n21
InChIKey: WCCZKRJEHHEQLR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 484.5, ALogP 2.85, HBA 7, HBD 2, PSA 125.45, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3/C=C/c3cc(OC)c(OC)c(OC)c3)cc1)CC2
InChIKey: QNIXYTRLWVQHPD-DHZHZOJOSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (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 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.65, ALogP 4.48, HBA 10, HBD 0, PSA 92.99, QED 0.26
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4Cl)c3c2)[nH]n1)NO
InChIKey: DLFSPMHGSMXBGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 498.95, ALogP 4.66, HBA 6, HBD 4, PSA 124.93, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4cc(Br)ccc43)C2)cc1
InChIKey: CSDXSGHCXMSCFY-UHFFFAOYSA-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 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.43, ALogP 1.22, HBA 7, HBD 4, PSA 163.06, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: OYRJRRNDMHRCTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 444.94, ALogP 3.72, HBA 4, HBD 3, PSA 114.18, QED 0.54
Compound (SMILES): Cn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: FDIGKSBMSUJDKK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.89, ALogP 5.64, HBA 6, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): CC(Sc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KKOHBMTWLWZNIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 2872 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CC(C)n1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: NGLSHFNCQJDSOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of full length N-terminal GST-tagged human IDH1 R132H mutant expressed in Escherichia coli in presence of alpha-KG by fluorescence based biochemical assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.99, ALogP 4.47, HBA 8, HBD 1, PSA 99.63, QED 0.32
Compound (SMILES): N#Cc1ccc([C@@H]2[C@@H]3CC[C@@H](C[C@@H]3O)N2S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: JOUNPJHTVUXIRY-WZGPROSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 2.88, HBA 5, HBD 1, PSA 94.29, QED 0.85
Compound (SMILES): CC1CCC(C)n2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: XQBPWCQPNPQVID-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 395.39, ALogP 2.68, HBA 7, HBD 1, PSA 94.8, QED 0.49
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cn3)c2n1
InChIKey: GQJUWWJBNKEMBH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.72, ALogP 1.23, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4cccc5[nH]ncc45)cc23)cc(OC)c1OC
InChIKey: ATSVDPHUMGCRAH-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.43, ALogP 4.19, HBA 6, HBD 2, PSA 97.94, QED 0.46
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: GDQINPUKIUZAHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.92, ALogP 6.77, HBA 4, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4ccccc43)C2)cc1
InChIKey: SGECAWMHWZMTOK-UHFFFAOYSA-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 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 484.54, ALogP 0.46, HBA 7, HBD 4, PSA 163.06, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2N[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1OC
InChIKey: YEKGEIQCLVGOON-RDGATRHJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 500.56, ALogP 3.22, HBA 6, HBD 5, PSA 124.71, QED 0.2
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 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 = 36.8 nM (pChEMBL 7.429999828338623)
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: 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 = 15000 nM (pChEMBL 4.820000171661377)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.41, ALogP 4.15, HBA 7, HBD 1, PSA 71.17, QED 0.69
Compound (SMILES): Cn1ccnc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: SMLSDEHTKHFUOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
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 1 mM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.39, ALogP 1.15, HBA 8, HBD 3, PSA 153.8, QED 0.45
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 R71H/G230A/R293Q 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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 690.41, ALogP -0.51, HBA 17, HBD 6, PSA 299.93, QED 0.14
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)N4CCC(N)C4)ccc23)cc1
InChIKey: DQNXBZMALUPXGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 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(c1)NC(=O)/C2=N\NC(=O)C1CCCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: PFZHQCMJKQXADA-UHFFFAOYSA-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 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
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 RIPK2 (unknown origin) expressed in Escherichia coli
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
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: 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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 383.28, ALogP 2.7, HBA 7, HBD 2, PSA 89.19, QED 0.82
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 R132C 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 = 65380 nM (pChEMBL 4.179999828338623)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
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 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 503.74, ALogP 4.35, HBA 9, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(F)c3)c2n1
InChIKey: IOTYHGRAZUNSOR-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.73, ALogP 3.92, HBA 7, HBD 1, PSA 95.65, QED 0.4
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 1 mM ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 361.41, ALogP 3.32, HBA 6, HBD 1, PSA 85.69, QED 0.52
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: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 4760 nM (pChEMBL 5.320000171661377)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine 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 = 9542 nM (pChEMBL 5.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
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 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 348.2, ALogP 3.64, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cn1
InChIKey: BFSHWGJVQQQXED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 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 = 1500 nM (pChEMBL 5.820000171661377)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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 1 mM ATP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514.68, ALogP 6.57, HBA 9, HBD 2, PSA 84.85, QED 0.26
Compound (SMILES): Cc1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1
InChIKey: MEWQFVCNRWMTNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 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 = 382 nM (pChEMBL 6.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 1 mM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
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 human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
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: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 496.51, ALogP 2.92, HBA 8, HBD 1, PSA 122.55, QED 0.41
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 RIPK2 (unknown origin) using (CRRKSLVGTPYWMAPE) peptide as substrate pre-incubated for 60 mins followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.46, ALogP 4.69, HBA 7, HBD 1, PSA 68.52, QED 0.5
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 1 mM ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.39, ALogP 2.26, HBA 7, HBD 1, PSA 88.93, QED 0.52
Compound (SMILES): Clc1ccc(/C=C/c2cc3c(Nc4ccc5scnc5c4)ncnc3cn2)cc1
InChIKey: DXJUYTUUULKEHL-ZZXKWVIFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human recombinant RIPK3 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 = 20 nM (pChEMBL 7.699999809265137)
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 R71H/G230A/R293Q 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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.42, ALogP 0.25, HBA 17, HBD 5, PSA 279.96, QED 0.18