lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(C)(C)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: HSCYTJFBHDPMPT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.61, ALogP 4.34, HBA 7, HBD 2, PSA 125.48, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: ZZOSYONRCIQDEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of N-terminal 6His-tagged human DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) at preincubated for 15 mins followed by [3H]-SAM addition measured after 120 mins by radioactive methylation assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.49, ALogP 3.94, HBA 8, HBD 0, PSA 73.79, QED 0.47
Compound (SMILES): Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
InChIKey: OFELXUWNGBXCPK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.41, ALogP 3.33, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): CNC(=O)Nc1cc(OC)cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIKey: UKZJEJFIIFNBII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.47, ALogP 4.26, HBA 6, HBD 2, PSA 84.31, QED 0.62
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1cc(OC)c(OC)c(Br)c1Br
InChIKey: ZCLLRMAUZWJJOZ-PSASIEDQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): N/C(COc1ccccc1)=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WPBKMMYHOGCFJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 606.54, ALogP 5.98, HBA 4, HBD 1, PSA 109.71, QED 0.21
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H]([C@@H](C)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: PKLAZAVJDANRMD-DFHRPNOPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.6, ALogP 5.19, HBA 5, HBD 0, PSA 68.2, QED 0.29
Compound (SMILES): C=CC(=O)NCc1cn(Cc2cccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)c2)nn1
InChIKey: UZCIRQAEKNILDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 540.63, ALogP 5.19, HBA 8, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)C)cc6)cc5c43)cc21
InChIKey: JXVBUPCEADJXCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 578.69, ALogP 5.36, HBA 6, HBD 1, PSA 101.37, QED 0.22
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: TTZDHGDYMSKHEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.62, ALogP 3.64, HBA 10, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: IMNCDLXOKIGZHY-OXGONZEZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-a in presence of varying levels of glucose-1-phosphate and constant concentration of glycogen and AMP preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.38, ALogP 0.11, HBA 7, HBD 5, PSA 137.51, QED 0.45
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1
InChIKey: PEWSNHABWAWIAB-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.49, ALogP 5.25, HBA 5, HBD 2, PSA 62.19, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCSCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ISYILQOWKQBKJP-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.72, ALogP 4.74, HBA 5, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: TWSNMEUSGKKUHC-IRLDBZIGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.49, ALogP 2.7, HBA 7, HBD 5, PSA 115.74, QED 0.36
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Cl)cc1
InChIKey: LEJGYDBRAZAJPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 410.86, ALogP 2.93, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1
InChIKey: IQCUPXHCEKGZJY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.5, ALogP 3.07, HBA 4, HBD 1, PSA 73.36, QED 0.84
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@]12CC[C@](C(=O)O)(CC1)C2
InChIKey: XGDDFUNLVRFGEK-WMPKNSHKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.51, ALogP 4.93, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1[nH]c(=O)cc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: IJKKZVFOENDHPB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.95, ALogP 5.45, HBA 6, HBD 2, PSA 114.29, QED 0.3
Compound (SMILES): COC(=O)c1c[n+](Cc2ccccc2)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: AXUDBETUMFCILJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 432.5, ALogP 3.42, HBA 5, HBD 0, PSA 65.71, QED 0.42
Compound (SMILES): COc1ccc2nc(C(=O)N3CCN[C@H](C)C3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: MXRZDBGXNVYALN-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.48, ALogP 2.42, HBA 7, HBD 3, PSA 108.06, QED 0.6
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(CCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: CVNAAVDSHIHQPB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 568.66, ALogP 6.78, HBA 6, HBD 1, PSA 56.51, QED 0.23
Compound (SMILES): C[C@@H]1CN(C(=S)SSC(=S)N2C[C@@H](C)O[C@@H](C)C2)C[C@H](C)O1
InChIKey: SVFPEMWEQXLEKH-BKUVIOGVSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.63, ALogP 3.16, HBA 6, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-HODNKNCGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(I)cc1
InChIKey: QZIGFKLCBKYMRW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.19, ALogP 3.53, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1
InChIKey: MLUCCAMJMIYYED-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 506.52, ALogP 3.3, HBA 8, HBD 3, PSA 134.88, QED 0.26
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: XWUSNMULJMQCCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.39, ALogP 3.05, HBA 7, HBD 0, PSA 107.45, QED 0.28
Compound (SMILES): COc1ccc(N(C)c2c(CCCC[N+](C)(C)C)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
InChIKey: VNKGFVHSVTZQGK-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 599.74, ALogP 7.4, HBA 6, HBD 0, PSA 39.52, QED 0.09
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: MSSYTYNZHGUWHU-KZIVIZLVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): CC(=O)c1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: KYPYKSDOBOFBLO-AMGKYWFPSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.26, ALogP 0.95, HBA 5, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): Cc1ccccc1CCS(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: PRGDJFRHNCCTOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): COC[C@@H](OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1)C(F)(F)F
InChIKey: FEJJENHFXHRFJR-WTTBNOFXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 413.37, ALogP 3.37, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: LYQHTQQHVDTHKW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.59, ALogP 5.05, HBA 5, HBD 1, PSA 54.04, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc(N)nc4)cc3n2)C[C@H](C)O1
InChIKey: VWAPFXOEOXOOSM-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.55, ALogP 2.79, HBA 9, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccccc1)B(O)O
InChIKey: FYRFOQBOEFAQNE-SFTDATJTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.34
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2F)cc1OC
InChIKey: ZAMHKBLMSOWWNH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.52, ALogP 6.51, HBA 6, HBD 0, PSA 39.52, QED 0.2
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: XCKRGYLMFVOTOT-NXEZZACHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 24.23 nM (pChEMBL 7.619999885559082)
Descriptors: MW 236.27, ALogP 1.97, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): COC(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: MHYUTDIUXARMRO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 27470 nM (pChEMBL 4.559999942779541)
Descriptors: MW 427.54, ALogP 5.21, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): C#CCN(CCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: GHOBXIIAMAHIFV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCOc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: UFKJDXKTPYNZRZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 426.46, ALogP 1.8, HBA 8, HBD 3, PSA 134.88, QED 0.37
Compound (SMILES): c1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HDKMMBRKVCIVNF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 3.2, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: SXWUXXWVCWEUTA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.39, ALogP 3.52, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1
InChIKey: FXWFQAQXUDVIOS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Serratia marcescens
UniProt: P52699
Assay: Inhibition of Serratia marcescens IMP1 expressed in Escherichia coli BL21(DE3) using chromacef as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by HTS assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 258.23, ALogP 1.73, HBA 4, HBD 3, PSA 113.51, QED 0.72
Compound (SMILES): Nc1n[nH]c(N2CCC(NS(=O)(=O)Cc3ccc(Br)cc3)CC2)n1
InChIKey: DKZPRSBZUFBDCL-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 3325 nM (pChEMBL 5.478000164031982)
Descriptors: MW 415.32, ALogP 1.24, HBA 6, HBD 3, PSA 117, QED 0.68
Compound (SMILES): CC(C)(O)CN1CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)CC1
InChIKey: YIFVJSJULNGXNW-VWLOTQADSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 463.59, ALogP 2.72, HBA 9, HBD 2, PSA 117.43, QED 0.55
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: KPOOFFLKPFCZFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.55, ALogP 1.48, HBA 6, HBD 3, PSA 124.84, QED 0.55
Compound (SMILES): Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/c3c[nH]cn3)cc2)cc1
InChIKey: VWJKGVBPOPTDAP-LZCJLJQNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.5, ALogP 6.67, HBA 5, HBD 3, PSA 78.37, QED 0.29
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)C(CC1CCN(Cc2ccccc2)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: BWGYNAONEDLZHL-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of amyloid beta binding to RAGE (unknown origin) by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 761.02, ALogP 9.12, HBA 7, HBD 2, PSA 92.37, QED 0.09
Compound (SMILES): CCc1ccc(Nc2nc3cc(N)ccc3o2)cc1
InChIKey: HMUSVHZYELITJL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human K562 cells assessed as reduction in STAT3 phosphorylation
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.31, ALogP 3.72, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): COc1cc2nc(N(C)CC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: GDWIBPWOSOTLGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.59, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2cc(C(N)=O)c(=O)oc2C1
InChIKey: QWSJDAHPQJMHTH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 355000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 235.24, ALogP 0.89, HBA 4, HBD 1, PSA 90.37, QED 0.78
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: MEXKJXMFBKRTPP-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.46, ALogP 3.07, HBA 6, HBD 1, PSA 87.12, QED 0.59
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
InChIKey: RBFVQMZQKLKXRQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.22, ALogP 4.08, HBA 7, HBD 0, PSA 116.72, QED 0.26
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccnc3)cc2)nc2ccccc21
InChIKey: BPXHAJNTGDLWNI-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.42, ALogP 3.5, HBA 5, HBD 1, PSA 72.17, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: MKVLTWPKSBOTOH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.65, ALogP 4.18, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)C1
InChIKey: KHCMVIHRDMAXLD-CZUORRHYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 403.4, ALogP 4.35, HBA 4, HBD 0, PSA 66.22, QED 0.76
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CCC2)C1
InChIKey: FNWYEQAFIMVQTL-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.46, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: XBQHFKZKJXERFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(Cl)c2)CC[C@]314
InChIKey: PBRQXWSWSALGLI-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 611.12, ALogP 4.03, HBA 7, HBD 1, PSA 109.52, QED 0.42
Compound (SMILES): CN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: NAKRWHICVCPKFI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me peptide as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnnc4)cc3)c(N)c2c1C
InChIKey: LNKKGMZXHKDFEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.47, ALogP 3.28, HBA 7, HBD 2, PSA 106.68, QED 0.55
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccnc(N3CCOCC3)n2)C1
InChIKey: CQJOWNCVBNJZFE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 414.31, ALogP 2.34, HBA 6, HBD 0, PSA 67.79, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: QVXIQXSLFQYPHA-GQCTYLIASA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.14, ALogP 4.28, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: BUXWLKDWSXFTPV-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 341.42, ALogP 0.9, HBA 6, HBD 1, PSA 84.58, QED 0.84
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2
InChIKey: HOCOKOKYRFWIAT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.39, ALogP 3.84, HBA 6, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCN1CCCCC1
InChIKey: VPSLKDXFDUXJBW-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.52, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): Cc1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)cc1
InChIKey: JHUBKUHUTXNGJN-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 269.3, ALogP 3.82, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FHBZKZXRDXKXBH-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 547.62, ALogP 4.99, HBA 5, HBD 5, PSA 138.34, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)CC
InChIKey: AJSWWDBSWUQXGP-CAPJHCRISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1027.37
Compound (SMILES): O=C(N[C@H]1COc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIKey: SFSNCVAFJZNLIM-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.38, ALogP 1.52, HBA 5, HBD 3, PSA 109, QED 0.65
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: RONMOMUOZGIDET-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 342.45, ALogP 2.32, HBA 4, HBD 1, PSA 68.36, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FPXMKXLCLHESMA-UGMMLAHXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1157.33
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: GGQAXNFSEUSJJE-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.88, ALogP 2.28, HBA 4, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccco2)nc2ccccc12
InChIKey: CHGWPLSMDGRLPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.21, ALogP 2.18, HBA 3, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): CCN(CC)Cc1cc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc(CN(CC)CC)c1O
InChIKey: HTEGNDDNGHEYPP-MXAYSNPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 468.59, ALogP 4.71, HBA 7, HBD 1, PSA 71.47, QED 0.48
Compound (SMILES): CNC(=O)C1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: WHKSEYYFCPJUSL-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.62, ALogP 3.63, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1
InChIKey: NTDJUQMCJZLDRA-WBWPUUECSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(Br)cc23)CC1
InChIKey: HVAGKLZKSAONKO-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.28, ALogP 3.68, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: JNGNNZPGWQOPGA-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CC(=O)N1C[C@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LDDBFWKVTAJCPF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 451.92, ALogP 2.87, HBA 7, HBD 1, PSA 120.62, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCC(C)[C@@H]2C3C)cc1
InChIKey: YHZXHXHCQKEXCC-XGFZBELQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetyl-(beta-methyl)thiocholine as substrate pretreated for 30 mins followed by substrate addition after 25 mins by spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.53, ALogP 6.84, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): c1ccc(C[C@H]2CNCCCN2Cc2ccccc2)cc1
InChIKey: PHVFLVIHPOWZAL-IBGZPJMESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.09, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: IUAZASPCGILBRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 432.63, ALogP 4.63, HBA 5, HBD 0, PSA 59.5, QED 0.55
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nccs1
InChIKey: GRFGENPMKNLCRJ-RAXLEYEMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 361.45, ALogP 2.98, HBA 7, HBD 1, PSA 71.53, QED 0.8
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CCDWKOPCDXYXLL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 343.39, ALogP 0.19, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)oc12)C1CC1
InChIKey: IOUNSBVUAVWDBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.19, ALogP 4.55, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
InChIKey: ZZSDIMNEAFZMHM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.52, ALogP 3.99, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: PNAVYQLZJZNXTL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.51, ALogP 0.31, HBA 7, HBD 3, PSA 139.36, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: LJIORXSQTWSAPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 582.65, ALogP 4.37, HBA 9, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): CCCc1cc(OC)cc(OC)c1C(=O)O
InChIKey: XGIXMYBCHAOXRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 224.26, ALogP 2.35, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)nn2C)c1
InChIKey: YPBYCKXWCQKUNX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.34, ALogP 3.38, HBA 3, HBD 0, PSA 30.71, QED 0.72