lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: VYZPBLVSILOWMJ-YTCPBCGMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.58, ALogP 9.88, HBA 5, HBD 1, PSA 88.96, QED 0.2
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCN)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: RIQYINNIDLRFBS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.09, ALogP 5.4, HBA 6, HBD 2, PSA 90.01, QED 0.33
Compound (SMILES): CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: CPQRDHAEHIKCIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.42, ALogP 5.75, HBA 5, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: LUGJCZXQWVGSMN-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: SBLDKWGJGFOVFG-PBYQXAPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 711.58, ALogP 10.17, HBA 4, HBD 1, PSA 76.07, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCN(C)CC1)c1cc(F)ccc1N2
InChIKey: ZHWINCTXRNCCKY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.4, ALogP 4.57, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: ZDEDUWSKYFVRND-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.6, ALogP 5.14, HBA 7, HBD 2, PSA 118.58, QED 0.28
Compound (SMILES): N#Cc1cccnc1-c1nccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)n1
InChIKey: QOOQSMCHFQJMSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 434.44, ALogP 1.22, HBA 10, HBD 1, PSA 162.56, QED 0.47
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC(F)(F)C3)C1)cc2-c1cc(O)cc(F)c1
InChIKey: ISLLPPOWVPMPBA-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.43, ALogP 3.47, HBA 4, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): CC(C)CCn1ccc2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: XFHMRDJYQKKGHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MOLM-13 assessed as reduction in cell viability measured after 72 hrs by MTS assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.35, ALogP 4.2, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): CC(C)C(c1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: NOCNZNOJCPBFEA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.41, ALogP 4.24, HBA 3, HBD 2, PSA 74.43, QED 0.57
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: QSKSNOHFRHSZKW-VWLOTQADSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.57, ALogP 5.02, HBA 3, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@H]2CCCN2)nc1-c1cnn(C(C)C)c1
InChIKey: LULLHFSQAGQAPR-HXUWFJFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.54, ALogP 3.61, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(Cl)nc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HQTJETJADJZKQY-KITGGQQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 268.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 598.19, ALogP 6.75, HBA 6, HBD 1, PSA 55.85, QED 0.29
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(F)cc3F)cccc21
InChIKey: QNOAOYYVKQPCNZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 329.42, ALogP 4.47, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WZCUHWAGAIBOFE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human liver CatL using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.64, HBA 3, HBD 1, PSA 73.2, QED 0.63
Compound (SMILES): COc1ccc(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1
InChIKey: OPISDGSJQLIXIB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 864.04, ALogP 8.02, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)n3)cc1)CC2
InChIKey: MHSXNMUWLPVPMI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): O=C(NC12CC3CC(CC1C3)C2)c1nn(-c2cnccn2)c2c1CC1CCC2O1
InChIKey: TWDFSAXHSYUATJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 391.48, ALogP 2.75, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cnccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BOHSEWFNQJXFAO-JBACZVJFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RDTDFCZCBIXFEI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2ccc(F)cc2)c1
InChIKey: ZIRKUBSFZITPEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.25, ALogP 5.05, HBA 4, HBD 3, PSA 78.94, QED 0.42
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2cccnc21
InChIKey: CQPQXYFINJGAOR-ZPAIQSRQSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 545.64, ALogP 1.91, HBA 11, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccn(C)n3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: VAZSSLSQCVDHAA-SANMLTNESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 580.53, ALogP 5.82, HBA 5, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: SISUIFVVYIBVIA-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 408.48, ALogP 3.24, HBA 7, HBD 0, PSA 86.45, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: XRYBEZILSSFQFH-FTJBHMTQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 546.71, ALogP 6.11, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): CSCC[C@@H](/C=C(\F)S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIKey: VBHYQAVSSHIJNV-RZWMOZEYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 541.67, ALogP 3.95, HBA 6, HBD 2, PSA 105.23, QED 0.36
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCC3.Cl
InChIKey: TVOYBUUZTHPXSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
InChIKey: GZHCSTJUZKGLGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 534.62, ALogP 5.24, HBA 8, HBD 3, PSA 129.37, QED 0.07
Compound (SMILES): CN(C)C(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: LCWOYUUBVRYPOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 296.37, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): COC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1OC
InChIKey: OSDKYOVTNWTIPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 378.41, ALogP 1.18, HBA 7, HBD 2, PSA 124.79, QED 0.42
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NMYUYNRWYKNYGT-GMTZVCAPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1019.24
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13
InChIKey: OZQZVZQHOKSNJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 516.54, ALogP 2.21, HBA 10, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1S(N)(=O)=O
InChIKey: DEWPQGFGNQCDCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 324.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.28, ALogP 3.8, HBA 4, HBD 3, PSA 114.43, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c2ccc(O)cc12
InChIKey: FFVRYCZYVQRFPI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 770.8, ALogP 4.74, HBA 13, HBD 3, PSA 187.34, QED 0.1
Compound (SMILES): Cc1ccsc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: PWDMMKQTHARCGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.49, ALogP 1.3, HBA 5, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(Br)cc3)cc2-c2cccs2)cc1
InChIKey: CUOOOWRQADXNQU-CFRMEGHHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8710.5 nM (pChEMBL 5.059999942779541)
Descriptors: MW 530.43, ALogP 3.77, HBA 7, HBD 2, PSA 119.44, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCC2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cn3)ncc2Cl)c1
InChIKey: XRNBLQBDZUJCOL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.87, ALogP 4.44, HBA 7, HBD 3, PSA 78, QED 0.53
Compound (SMILES): Cc1nnc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1
InChIKey: KCGQLKIVCCTNCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.49, ALogP 2.05, HBA 8, HBD 3, PSA 144.23, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2cccnc2OC)CC1
InChIKey: CMBNPCPHXVBZEC-GQIGUUNPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.92, ALogP 5.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)o1
InChIKey: QKEVMHCNAUYWOE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human BTK using KVEKIGEGTYGVVYK as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: ZWAGHNBOTRCFAN-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 2 hrs by filter binding method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 4.26, HBA 4, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)nc(Cl)nc32)C[C@@H]1O
InChIKey: ZIDPGZUWMCAOPV-ARFHVFGLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane incubated for 60 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.9, ALogP 2.56, HBA 8, HBD 3, PSA 105.32, QED 0.38
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XQYINMZHVRUGDM-BZRPJOEJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at N-terminal HA-tagged mouse TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 528.82, ALogP 8.52, HBA 3, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCO)c2c(=O)[nH]1
InChIKey: WBHATACQVADBBY-MRVPVSSYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 384.33, ALogP 2.73, HBA 5, HBD 2, PSA 83.8, QED 0.68
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIKey: GNRYFELIUOQAJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.23, ALogP 4.86, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)nc1
InChIKey: LBBCJWGQDYTJDQ-FZNQNYSPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.41, ALogP 3.3, HBA 6, HBD 0, PSA 56.6, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CC4(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ACECJHMAHJGXGH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 636.65, ALogP 5.2, HBA 8, HBD 2, PSA 137.4, QED 0.22
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: YNKUUJYZUJYJRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 503.58, ALogP 4.51, HBA 6, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): CCCCCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: OMCNHJYXBNRTEN-DVKVAQLYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.5, ALogP 1.71, HBA 5, HBD 5, PSA 92.95, QED 0.35
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)n1
InChIKey: KMRBNGORDVGEJX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.12, ALogP 3.67, HBA 3, HBD 1, PSA 59.42, QED 0.94
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1C[C@H]2C[C@H](Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1
InChIKey: ITSKPCHXUYILTR-VRBVDISKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LYWNKHWCBIBPPS-WVADTLRHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 832.02, ALogP 0.94, HBA 10, HBD 11, PSA 292.85, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1
InChIKey: JWSQOLWJHPFPNP-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 447.52, ALogP 3.89, HBA 5, HBD 2, PSA 94.64, QED 0.59
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WBFUPJYWMYUSBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccn4)c(=O)oc3c2)CCCC1
InChIKey: QTDMMVRSQBVSOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 5.79, HBA 4, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(Nc3ccccc3)cc2)C(=O)NC1=O
InChIKey: KZRKLOQHZJQWRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.42, ALogP 3.92, HBA 5, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(F)c(C(C)(C)F)n1
InChIKey: JCFAHNQHNCQXGI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 479.54, ALogP 4.29, HBA 8, HBD 2, PSA 89.66, QED 0.44
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4cncnc4)CC3)c(O)cc(O)c12
InChIKey: FKVHDFTTYJQKSR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.46, ALogP 2.69, HBA 9, HBD 3, PSA 123.16, QED 0.43
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: RWRLBVSCKJARNJ-OAQYLSRUSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 438.57, ALogP 4.58, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: GTDNUYQEEDHPIM-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.43, ALogP 1.89, HBA 10, HBD 0, PSA 124.95, QED 0.48
Compound (SMILES): CC(=O)n1cc(/C=C2/N=C(c3ncccn3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c2ccccc21
InChIKey: GUQIGNOAQKOBTM-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.51, ALogP 2.57, HBA 8, HBD 1, PSA 140.61, QED 0.44
Compound (SMILES): CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIKey: FMKGJQHNYMWDFJ-CVEARBPZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 447.49, ALogP 3.14, HBA 9, HBD 3, PSA 128.87, QED 0.56
Compound (SMILES): COCC(C)n1c(=O)[nH]c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: XTPZHDYKHVXXQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.42, ALogP 3.37, HBA 7, HBD 1, PSA 95.17, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1
InChIKey: UMWWEZMNPBLTBD-SHVQYXQLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated for 1 hr by TR-FRET assay
Measurement: Ki = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.52, ALogP 1.82, HBA 4, HBD 3, PSA 106.83, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: OFCFZNZPXDWOEE-FTBISJDPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 2712 nM (pChEMBL 5.570000171661377)
Descriptors: MW 537.71, ALogP 4.33, HBA 7, HBD 2, PSA 97.72, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C(F)(F)F)s1
InChIKey: NNVQFONYTZIEBC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 449.51, ALogP 4.12, HBA 8, HBD 3, PSA 78, QED 0.54
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4ccc(C(=O)O)cc4)cc3oc2=O)c1
InChIKey: BCXGRDIUOQODOY-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 471.51, ALogP 5.7, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N(C)C2CN(C(=O)C3CO3)C2)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: NGAWGYKFZKABRO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 563.03, ALogP 4.11, HBA 8, HBD 0, PSA 96.75, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CNC(=N)N
InChIKey: JLHNNVWWPUUIQC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 553.67, ALogP 3.07, HBA 5, HBD 5, PSA 153.3, QED 0.22
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)N(C)C)cc4c3N(C)C2=O)c1F
InChIKey: NPSZJJIMEFKICH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.43, ALogP 3.14, HBA 5, HBD 1, PSA 91, QED 0.67
Compound (SMILES): Cn1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
InChIKey: QVKRXPQUPKYNFR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.39, ALogP 4.6, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CC3)cccc21
InChIKey: XVBRENVJHDFZHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.47, ALogP 3.26, HBA 5, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): C[C@@H](Nc1ccc([N+](=O)[O-])c(NCCCNC(=S)NCCC(=O)O)c1)c1ccccc1
InChIKey: BKROZOOEYLKPEZ-OAHLLOKOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 42756.29 nM (pChEMBL 4.369999885559082)
Descriptors: MW 445.55, ALogP 3.51, HBA 6, HBD 5, PSA 128.56, QED 0.14
Compound (SMILES): Fc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: YUJQCKBKJPDNIA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.41, ALogP 5.89, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): COc1cc2c(NCC3CCN(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: ZBCTVJOKADNKNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 613.76, ALogP 6.12, HBA 9, HBD 3, PSA 112.33, QED 0.1
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4cccc(CN(C)C)c4)n3c2)o1
InChIKey: JOQXSAZJQQAWOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 561.69, ALogP 5.47, HBA 10, HBD 0, PSA 93.41, QED 0.24
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: STZMYLKPKCSIEC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 602.62, ALogP 5.74, HBA 8, HBD 2, PSA 117.06, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BZPYDUFQFNJPLZ-OQXMJBBDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 397.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2984.4
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@H]2CCCN2C(=O)C2(C#N)CC2)nc1-c1cnn(C(C)C)c1
InChIKey: VSGYCSBFPMVRDP-XMMPIXPASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 524.63, ALogP 4.16, HBA 8, HBD 1, PSA 120.04, QED 0.51
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C6CC6)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIKey: BQOPPXMDAUTYSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 683.74, ALogP 3.55, HBA 11, HBD 2, PSA 146.93, QED 0.28
Compound (SMILES): Fc1cc2ncn([C@H]3C[C@@H]4[C@@H](CNC(c5ccc(Cl)cc5)C(F)(F)F)[C@@H]4C3)c2cc1F
InChIKey: YRBZTSFREOOWCL-RPDPBQHOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.86, ALogP 6.06, HBA 3, HBD 1, PSA 29.85, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: BIUNFSSTZHGILH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.59, ALogP 6.15, HBA 3, HBD 0, PSA 29.12, QED 0.31
Compound (SMILES): CO[C@H]1CC[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: KLBAFFQVHQFLEL-IYBDPMFKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.42, ALogP 4.35, HBA 6, HBD 2, PSA 82.86, QED 0.74
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIKey: CIZLBNISCSSNJN-XMHGGMMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 502.66, ALogP 6.04, HBA 6, HBD 1, PSA 62.24, QED 0.16
Compound (SMILES): Oc1cc(Nc2ccnc3cc(-c4ccccc4)ccc23)ccc1Cl
InChIKey: NLJVTJDPRBIFFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.82, ALogP 6, HBA 3, HBD 2, PSA 45.15, QED 0.48
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: NUNIZFZGKPNEMD-OCOQMYJFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1332.5 nM (pChEMBL 5.880000114440918)
Descriptors: MW 550.66, ALogP 2, HBA 6, HBD 3, PSA 129.37, QED 0.35
Compound (SMILES): CCCc1ccc2c(c1)CCC(=O)N2Cc1ccc(C(=O)NO)cc1
InChIKey: QXGDTBMYGOOZOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.41, ALogP 3.24, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccn(C)c2=O)n1)C(F)(F)F
InChIKey: AOYMSJGLPMXFDW-JTQLQIEISA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.34, ALogP 2.41, HBA 7, HBD 1, PSA 94.7, QED 0.74
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NO)cc2)c2ccc(Cl)cc21
InChIKey: QHQCFPSGXOOKAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 344.84, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C3CC3)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: GWWYZVGKIYDKCQ-NXNYUAIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 574.05, ALogP 6.88, HBA 4, HBD 1, PSA 83.91, QED 0.3