lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: GAYZMBUSBWXKMO-RLSXQBHRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 868.71, ALogP 4.1, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4cc(F)c(N)nc4=O)cc3)nn2)cc1
InChIKey: JOUZJJMMRKGQMY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.51, ALogP 3.08, HBA 9, HBD 1, PSA 117.92, QED 0.29
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1COCCN1C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F
InChIKey: AFWQNXFWQRTQCD-DODNOZFWSA-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 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 540.57, ALogP 1.51, HBA 6, HBD 2, PSA 117.7, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccc(Cl)cc3)cc2)cc1
InChIKey: NLERVELWXSGBNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 29110 nM (pChEMBL 4.539999961853027)
Descriptors: MW 468.96, ALogP 5.14, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4Cl)c3c2)[nH]n1)NO
InChIKey: PPXJBXNWKBRGTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.96, ALogP 4.52, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): CN(C)c1cnn2cccnc12
InChIKey: HHQUYFWTXJQYFW-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 162.2, ALogP 0.8, HBA 4, HBD 0, PSA 33.43, QED 0.62
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1
InChIKey: FGFUXQQXEFCBMC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 514.41, ALogP 6.15, HBA 5, HBD 3, PSA 112.9, QED 0.21
Compound (SMILES): CC1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ccccn3)n21
InChIKey: DCYYLLTXYGXPKA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.52, ALogP 2.75, HBA 8, HBD 1, PSA 118.77, QED 0.4
Compound (SMILES): OCc1cccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)c1
InChIKey: JWDPCUJHMUSEKL-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 466.59, ALogP 6.87, HBA 7, HBD 2, PSA 70.93, QED 0.29
Compound (SMILES): O=C(C1CC2(CC(O)C2)C1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIKey: JXPMXMOAGRRGHT-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 420.51, ALogP 3.06, HBA 6, HBD 2, PSA 77.93, QED 0.78
Compound (SMILES): CCCCCc1cc(O)cc2c1C1CC(C)(C)CC(C)(C1)O2
InChIKey: POECLNAFZHIIJH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: YAZODTIBNZKJKB-PMVMPFDFSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.65, ALogP 3.85, HBA 4, HBD 3, PSA 103.53, QED 0.48
Compound (SMILES): CN(C)c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: QHAUFFVPTIZHSU-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 313.4, ALogP 5.2, HBA 3, HBD 1, PSA 28.16, QED 0.53
Compound (SMILES): Cc1cccc(C)c1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: WTASWEBTFCSOFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 474.57, ALogP 4.49, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-WKILWMFISA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c(C#N)cc1Cl
InChIKey: BVWUWJBCBOMGLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 550.08, ALogP 5.37, HBA 8, HBD 1, PSA 119.11, QED 0.42
Compound (SMILES): CC(C(=O)NCCn1[se]c2ccccc2c1=O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LRRQHHKKUAXPSU-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 477.42
Compound (SMILES): CC(=O)OC1CCC(C)(C)c2ccc3c(c21)C(=O)C(=O)c1c(C)coc1-3
InChIKey: UIKMYSCBTARFDV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.39, ALogP 4.31, HBA 5, HBD 0, PSA 73.58, QED 0.56
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(Cl)cc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: PIEDTEYNYDZYAW-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 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.92, ALogP 3.67, HBA 10, HBD 1, PSA 118.1, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)cccc4OC)o3)cc1)CC2
InChIKey: JEFINWIJRBFAIX-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.58, ALogP 5.04, HBA 8, HBD 0, PSA 79.08, QED 0.32
Compound (SMILES): O=C(CCCc1ccccc1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: BKPZSQQCEBQRKU-HSZRJFAPSA-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 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.52, ALogP 3.02, HBA 4, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: DXDVWADJMVMKPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): NC1CCN(c2ncnc3cc(C(=O)NCCN4CCNCC4)ccc23)CC1
InChIKey: HNUSFLOFGXHLLZ-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 383.5, ALogP 0.19, HBA 7, HBD 3, PSA 99.41, QED 0.68
Compound (SMILES): Cc1cn(C(=O)NCCCNC(=O)c2cc3cc(Cl)ccc3n2CC(C)C)c(=O)[nH]c1=O
InChIKey: WHLDMAGXWSFPMC-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.93, ALogP 2.49, HBA 6, HBD 3, PSA 117.99, QED 0.47
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ncccn3)s2)cc1
InChIKey: PJUOKPAURCSZTI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.28, ALogP 4.05, HBA 6, HBD 0, PSA 51.56, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: KAURYEGVXSEOPW-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 460.87, ALogP 6.06, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccccc1Cl
InChIKey: XVHIWIPSOYOYLQ-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 467.75, ALogP 3.31, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)n2)cc1
InChIKey: AKLVKSFOMZRMEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc([N+](=O)[O-])ccc32)C1
InChIKey: SRRVMXAQJOJTKB-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 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 543.56, ALogP 0.75, HBA 9, HBD 4, PSA 206.2, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: CJQCZRWUHUCVFR-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.46, ALogP 1.69, HBA 5, HBD 2, PSA 104.27, QED 0.74
Compound (SMILES): COc1ccc2cc(C(=O)NCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)c(=O)oc2c1
InChIKey: YLMUSSJLRXXHLG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.5, ALogP 3.87, HBA 9, HBD 2, PSA 128.71, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: NBGCIRJUCBFWMT-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 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.5, ALogP 6.13, HBA 5, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): C#CCN(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: PLMGCYDTXQNZOP-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 445.57, ALogP 5.81, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CC1CCn2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KOYAHXZNMXHPNA-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 367.34, ALogP 1.73, HBA 7, HBD 1, PSA 94.8, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(Nc2ccc(C#N)c(C#N)c2)n1
InChIKey: ZDXCVDVWWVUKLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.41, ALogP 4.72, HBA 7, HBD 1, PSA 129.31, QED 0.68
Compound (SMILES): C=CCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C)cc2)c1Oc1ccccc1OC
InChIKey: KSDZMHGAZVQGBU-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 519.58, ALogP 4.8, HBA 9, HBD 1, PSA 125.42, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)cc1
InChIKey: WUFQQKSCFXDDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 973.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: VZTQRSJQRWBYFW-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncnc3c(-c4ccccc4)csc23)cc1
InChIKey: PAKLWESQASBBRJ-VWJSQJICSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.02, ALogP 7.31, HBA 7, HBD 1, PSA 67.99, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: JQXYCXZBJQANKT-RSUGUSAISA-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 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 501.33, ALogP 1.03, HBA 9, HBD 4, PSA 125.55, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIKey: UZOFFAHSLWQYJI-DHZHZOJOSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.65, ALogP 5.55, HBA 9, HBD 0, PSA 88.31, QED 0.24
Compound (SMILES): CC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZMICAMVUPUKENQ-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 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-QZUDQQPUSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: UXZWCLZZCAIWKW-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in PBMC derived PHA-activated T-lymphocyte cells incubated for 5 days by manual patch clamp method
Measurement: IC50 = 37.21 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.55, ALogP 4.28, HBA 5, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): NCC1CCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)C1
InChIKey: IUKUENUIYRYZFX-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 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 395.41, ALogP 2.7, HBA 7, HBD 2, PSA 96.61, QED 0.7
Compound (SMILES): CN(C)c1ccc(Nc2c3ccccc3nc3ccc(C#N)cc23)cc1
InChIKey: GLUQJBYNTOURRK-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.41, ALogP 5.07, HBA 4, HBD 1, PSA 51.95, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: KIMAGKJQPHKEMO-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.44, ALogP 1.66, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): COc1ccc(C(=O)[C@@H](Cn2cncn2)[C@H](Sc2ccccc2)c2ccccc2)cc1
InChIKey: RXRFAQKQVNVOKI-ILBGXUMGSA-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 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 429.55, ALogP 5.32, HBA 6, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: IPDYFQMFAYWNSC-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2c(c1)OCC2)c1ccccc1F
InChIKey: QAKCYJPLFMCLGG-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.36, ALogP 1.92, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)c(C#N)cc1Cl
InChIKey: HYFVLWSHSNHURP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.84, ALogP 5.5, HBA 6, HBD 1, PSA 105.52, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CCCCn2cc(Cn3ccc(=O)[nH]c3=O)nn2)cc1
InChIKey: ZELSMIJINVDIEO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 0.9, HBA 7, HBD 2, PSA 122.87, QED 0.57
Compound (SMILES): CCC(O)[C@H](C)C[C@H](C)C[C@H](C)CC[C@@H](O)C[C@@H](O)[C@@H](CC(C)C)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: WPYSJTQZIXVDLU-PKCIZKOFSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 482.7, ALogP 5.15, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CNCCNc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: RFTKABVQGBEPHS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.46, ALogP 3.46, HBA 6, HBD 3, PSA 80.21, QED 0.44
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3C2)c1)N1Cc2ccccc2C1
InChIKey: HIMIHGXWXWMJBI-UHFFFAOYSA-O
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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 703.8, ALogP 7.47, HBA 4, HBD 1, PSA 70.08, QED 0.12
Compound (SMILES): CC(C)Cn1c(C(=O)NCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)cc2cc(OC(F)(F)F)ccc21
InChIKey: OEBVSVQILHVAJO-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.45, ALogP 2.56, HBA 7, HBD 3, PSA 127.22, QED 0.32
Compound (SMILES): O=C1CN[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: BCJSMALAWJPPLE-VIFPVBQESA-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 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 204.23, ALogP -0.16, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MZHKXIUXUJGUFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 3.21, HBA 4, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): Cn1c(=N)sc2ccccc21
InChIKey: VYFQTZSQRZCAGR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: IC50 = 2757000 nM (pChEMBL 2.559999942779541)
Descriptors: MW 164.23, ALogP 1.72, HBA 3, HBD 1, PSA 28.78, QED 0.61
Compound (SMILES): Brc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: SUGGZYOMXAQALQ-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.35, ALogP 4.15, HBA 4, HBD 1, PSA 42.74, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)c(OC)cc5ccccc45)o3)cc1)CC2
InChIKey: JPUFJYQZJQKRPN-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 551.64, ALogP 6.19, HBA 8, HBD 0, PSA 79.08, QED 0.21
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)c1
InChIKey: VJDXJRFAVKFQKJ-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by Fluorescent Imaging Plate Reader (FLIPR) technology available from Molecular Devices, LLC, U.S.A. Orexin mediated increases in intracellular Ca2+ concentration were readily detected upon activation with orexin-A. Twenty-four hours prior to the assay, RBL-2H3 cells stably expressing either human orexin receptor 1 or human orexin receptor 2 were seeded in cell culture medium in black, clear-bottom 384-well plates (commercially available from Corning Inc., U.S.A.) and grown overnight at 37° C., 5% CO2. On the day of the assay, cell culture media was removed and cells were loaded with Calcium 5 Dye (commercially sold by Molecular Devices, LLC, U.S.A.) for 1 hour at 37° C., 5% CO2. Test compounds (at 10 point half log concentration response curves from 10 uM) were added to cells for 15 minutes prior to the addition of orexin-A to all wells, to achieve a final concentration that produces approximately an 80% maximal response. The IC50 values were determined from ten point concentration response curves. Curves were generated using the average of two wells for each data point.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.52, ALogP 4.09, HBA 7, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: RXSVGQOJOASAIF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.59, ALogP 0.85, HBA 8, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): c1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: HFWKIXNIVIXPBP-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.46, ALogP 3.38, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc(N3Cc4ccc(O)cc4OC3=O)cc2)cc1
InChIKey: PVBPRGHNOXNJHJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF (unknown origin) tautomerase activity incubated for 10 mins by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.53, ALogP 4.93, HBA 6, HBD 4, PSA 133.99, QED 0.27
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1F
InChIKey: QXTISKNUOJLZTE-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 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 327.76, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): COc1cccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)c1
InChIKey: ZMCQJZCUXSGZTJ-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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.58, ALogP 5.16, HBA 6, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: ZYZXCMVSUGOBSM-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 318.72, ALogP 1.23, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5ccccn5)n4C(C)C3)c2)n[nH]c(=O)c1C
InChIKey: DESLCYGONMKVQT-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 < 100 nM (pChEMBL 7)
Descriptors: MW 473.51, ALogP 2.99, HBA 7, HBD 1, PSA 109.66, QED 0.49
Compound (SMILES): CC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C)cc2)c1Oc1ccccc1OC
InChIKey: GKLYEJGZCIKMHN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.57, ALogP 4.25, HBA 9, HBD 1, PSA 125.42, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4cccc(OC)c4OC)o3)cc1)CC2
InChIKey: PHEBNQVJWXDSDQ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.58, ALogP 5.04, HBA 8, HBD 0, PSA 79.08, QED 0.32
Compound (SMILES): CCC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)CCCC[C@@H](O)[C@@H](CC(C)C)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: RSSKDOHOLHBGID-YHDOLVMVSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 16450 nM (pChEMBL 4.78000020980835)
Descriptors: MW 464.69, ALogP 6.38, HBA 5, HBD 4, PSA 97.99, QED 0.21
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 478.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
InChIKey: AZWXCHCQFFUQCW-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.57, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: XHWGIQHHJHYCMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NCCn1[se]c2ccccc2c1=O
InChIKey: KALRJFTYXSHWTN-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 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 403.3
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-OHTVDBCQSA-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 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): NC1CCCC(Nc2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)C1
InChIKey: IEPAUVGOFJRGDJ-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 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.44, ALogP 3.6, HBA 7, HBD 3, PSA 105.4, QED 0.6
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC
InChIKey: QHNQSGOQPWOVDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 in presence of ATP by microplate reader analysis
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.51
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc(F)cc1
InChIKey: JTHTWJBHCRYCCP-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 451.29, ALogP 2.8, HBA 3, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3c(=O)ccn1c3n2
InChIKey: WYMCAIGTNRBMBV-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 363.38, ALogP 2.16, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): O=C(NCCC1CCCC1)n1cc(F)c(=O)[nH]c1=O
InChIKey: QMMGDEBLYKOVFX-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 269.28, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.85
Compound (SMILES): O=C(NCCC1CCCCC1)n1cc(F)c(=O)[nH]c1=O
InChIKey: UBSRUXSJIPTBNT-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 283.3, ALogP 1.2, HBA 4, HBD 2, PSA 83.96, QED 0.87
Compound (SMILES): CC1Cn2nncc2CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: UZLRRTPZSGHLAZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.43, ALogP 2.29, HBA 6, HBD 1, PSA 96.77, QED 0.55
Compound (SMILES): CCC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: KCGBRRFWFQLHRV-ACXKHFGCSA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 487.6, ALogP 6.11, HBA 3, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21
InChIKey: JKLPLPHGROORAP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.46, ALogP 2.64, HBA 6, HBD 1, PSA 96.77, QED 0.54
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2
InChIKey: RPNMCQODNKZJSB-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.56, ALogP 3.64, HBA 5, HBD 1, PSA 73.32, QED 0.59
Compound (SMILES): O=C1NC2(CCCCC2)Oc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: WGTQIAXGOGIOPA-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 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.43, ALogP 3.15, HBA 7, HBD 1, PSA 124.84, QED 0.46
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(C=O)c3)c2cc1OCCOC
InChIKey: ROYVFCZNWLKEOZ-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 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.43, ALogP 3.24, HBA 8, HBD 1, PSA 91.8, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: JUZZPIKJVYYGRW-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 = 4637 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.4, ALogP 3.05, HBA 6, HBD 1, PSA 85.88, QED 0.5
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCC1CC1
InChIKey: UUKIVWAVTFGFRW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.58, ALogP 4.63, HBA 9, HBD 1, PSA 125.42, QED 0.32
Compound (SMILES): CC1(C(=O)OCOP2(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1
InChIKey: BOURUQSKBIBXRG-UXCAUHBISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 966.83, ALogP 5.89, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: SBUSWYDRMBEBTK-SKZLQUEHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 886.7, ALogP 4.04, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)c3cccs3)cc2OC2(CCCCC2)N1Cc1ccccc1
InChIKey: XBCSLRKNSRBEMJ-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.58, ALogP 5.21, HBA 6, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c(C#N)cc1Cl
InChIKey: ALVIXRHBSBHPQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 551.07, ALogP 4.61, HBA 8, HBD 2, PSA 145.13, QED 0.43
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: AWQSFBWLDFPCKC-QRTMHTFLSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.57, ALogP 4.5, HBA 5, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3OC(C)=O)n(-c3ccccc3)n2)c(OC(C)=O)c1
InChIKey: GNQXJIUZERYZKR-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 443.46, ALogP 4.46, HBA 8, HBD 0, PSA 92.54, QED 0.32