lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1OC
InChIKey: FSLUQUKBJSHVMF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccc(C#N)cc2)C1
InChIKey: ZKXMFUDCKXVBTF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.45, ALogP 2.08, HBA 5, HBD 2, PSA 68.52, QED 0.8
Compound (SMILES): CCNC(=O)c1nnc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc3ncccc3c2)o1
InChIKey: BIGBKNROXBSGCP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 568.6, ALogP 5.45, HBA 9, HBD 3, PSA 143.1, QED 0.23
Compound (SMILES): COc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)c(OC)cc1Cl
InChIKey: OZJUQZXGEMVFBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.98, ALogP 4.83, HBA 8, HBD 1, PSA 96.89, QED 0.44
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)c1ccccc1
InChIKey: ALVAINAZIWTQGR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.51, ALogP 4.39, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccn(C/C(F)=C/CN)c2)cc1.Cl
InChIKey: WDSYVBGMVRJURA-DFPPEFKWSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.42, ALogP 2.22, HBA 4, HBD 1, PSA 68.33, QED 0.88
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O
InChIKey: BTIIVZRTAZXKHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR E746-A750 deletion mutant expressed in bacterial expression system by KinomeScan assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 681.21, ALogP 7.73, HBA 10, HBD 2, PSA 130.41, QED 0.14
Compound (SMILES): C#CCSc1nc(Sc2nc3ccccc3s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: XHBZXWWYILGQRT-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.63, ALogP 5.53, HBA 10, HBD 0, PSA 90.15, QED 0.13
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIKey: PMRIHYVCZXFASE-XUTJKUGGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 539.64, ALogP 3.94, HBA 10, HBD 3, PSA 141.7, QED 0.28
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(OCc3ccc4ccccc4n3)cc2o1
InChIKey: QGOCJLCOCIWULA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 332.36, ALogP 3.38, HBA 5, HBD 1, PSA 78.35, QED 0.62
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(SCCO)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIKey: YARIKFXTFDZVQR-KMXYETGPSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.57, ALogP 3.5, HBA 6, HBD 1, PSA 80.67, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(C3CCCCC3)o2)cc(C(F)(F)F)c1
InChIKey: YBSIYTVIFLVNBU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.34, ALogP 4.7, HBA 4, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): O=C1Cc2ccc(F)cc2C[C@@H]1C1=Cc2ccc(F)cc2CC1
InChIKey: BYJRDEVKOGEWIX-LJQANCHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Mixed noncompetitive inhibition of the Dengue virus 2 NS2B-NS3 protease expressed in Escherichia coli using Boc-GRR-AMC as substrate assessed as enzyme-inhibitor complex after 30 mins by spectrofluorometry
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.34, ALogP 4.28, HBA 1, HBD 0, PSA 17.07, QED 0.77
Compound (SMILES): Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: CAEBLVZCUJNDSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 32610 nM (pChEMBL 4.489999771118164)
Descriptors: MW 439.95, ALogP 3.02, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): N#Cc1cccc(OCCCC(=O)Nc2ncc(C#N)s2)c1
InChIKey: KUKOTSPZIMIZBQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.35, ALogP 2.68, HBA 6, HBD 1, PSA 98.8, QED 0.83
Compound (SMILES): CN(C)c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIKey: ATUDLDZIMRMEEF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.9, ALogP 2.75, HBA 8, HBD 2, PSA 88.21, QED 0.66
Compound (SMILES): COP(C)(=O)NC1CCN(c2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: GDJJIHZPFZBDIH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.26, ALogP 3.25, HBA 8, HBD 3, PSA 125.11, QED 0.18
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@@]3(F)C[C@](C)(F)C(N)=N4)c2)nc1
InChIKey: KAFPMBZSTVDIGX-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]-N-(1S,2R)-1-benzyl-3-cyclopropylamino-2-hydroxy-propyl)-5-(methanesulfonyl-methyl-amino)-N-((R)-1-phenyl-ethyl)-isophthalamide) from human BACE1 expressed in HEK293 cells incubated for 1 hr by SPA-based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.42, ALogP 2.9, HBA 6, HBD 2, PSA 98.83, QED 0.77
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCN)cc2)C1=O
InChIKey: VPHICMKCJCZEGG-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.57, ALogP 4.76, HBA 5, HBD 2, PSA 94.51, QED 0.72
Compound (SMILES): COc1ccc(-c2c(Nc3ccno3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: CRQOWAZCIOJPQP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 5.76, HBA 7, HBD 2, PSA 97.45, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(c(=O)[nH]1)COC2
InChIKey: KEBHHLOJZAPVSS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.35, ALogP 1.17, HBA 6, HBD 1, PSA 93.11, QED 0.85
Compound (SMILES): O=C(O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC5CC5)nc4)C3=O)cn2)C1
InChIKey: FOEAEZSAFFOQDJ-QGZVFWFLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 425.45, ALogP 1.37, HBA 8, HBD 1, PSA 117.98, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XIDWPEYKZWKFNR-HPMMOBRVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 930.08, ALogP -0.44, HBA 10, HBD 8, PSA 269.92, QED 0.11
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnoc4)ccc3s1)CCNC2
InChIKey: GZWRZLLZHXUIKF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 483.62, ALogP 3.89, HBA 9, HBD 3, PSA 101.31, QED 0.31
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: NVEPWWLMNWPHOF-WSZFJJFXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 548.69, ALogP 0.96, HBA 6, HBD 5, PSA 159.65, QED 0.3
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: ATBYPAVFMVZPHR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.8, ALogP 3.63, HBA 5, HBD 2, PSA 90.8, QED 0.75
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIKey: XMLNLKMCNNIYHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3809 nM (pChEMBL 5.420000076293945)
Descriptors: MW 228.23, ALogP 0.52, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5ccccc5)CC4)cc3n2)cc1Cl
InChIKey: URILUYMNPMYUER-OYRHEFFESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 491.04, ALogP 6.18, HBA 6, HBD 2, PSA 59.82, QED 0.31
Compound (SMILES): COc1cccc(CCNC(=O)c2cnn(-c3nc(C)cc(=O)[nH]3)c2C)c1
InChIKey: VIUHHQNRVZKNJP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.41, ALogP 1.55, HBA 6, HBD 2, PSA 101.9, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(F)cc1
InChIKey: CEHULZSTUQMLQM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.41, ALogP 4.52, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Cc1ccc2nc(C(O)(CO)c3ccccc3)n(C)c2c1
InChIKey: AGJTZOKXYHOTNC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 2.11, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YSDAZVGHTJWUHH-GDDXUJBHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 628.81, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.24
Compound (SMILES): O=C(CCN[C@H]1CC[C@@H](O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: YVVHYQWLEBOIOD-QWHCGFSZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 443.6, ALogP 2.9, HBA 8, HBD 4, PSA 99.17, QED 0.47
Compound (SMILES): CCOc1ccccc1Cc1c(N)nc(-c2ccccn2)nc1N
InChIKey: PDRHTYAWVSIASZ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.69, HBA 6, HBD 2, PSA 99.94, QED 0.75
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: OLTCPYAKGLAHBM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 269.26, ALogP 1.03, HBA 6, HBD 2, PSA 96.69, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cncnc4)c3)sc2n1
InChIKey: WKAIUDKHALNUBL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.61, ALogP 3.03, HBA 8, HBD 3, PSA 109.06, QED 0.39
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-ONTIZHBOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: In vitro kinase assay (CLK1)
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc4c(c3)CCC4N)ccc12.Cl.Cl
InChIKey: LVCPCMIYFGZWNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.38, ALogP 3.74, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): Cc1cc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)ccc1F
InChIKey: NWDFFSNVVNEJMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.83, ALogP 4.99, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCNC2
InChIKey: JCEHLMPYPYRIEI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.48, ALogP 3.94, HBA 5, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc(O)c(C(C)(C)C)c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: YREPQSWBTGFBFO-DGKUVHPBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1627.84
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)cnc5[nH]4)cn3)CC2)CC1
InChIKey: XLUMZSYLTYVSAH-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 503.53, ALogP 5.06, HBA 6, HBD 2, PSA 104.23, QED 0.48
Compound (SMILES): CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: OBZIHNKDBMLVDG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 mins in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 410.54, ALogP 3.95, HBA 5, HBD 0, PSA 33.41, QED 0.53
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCNC(C)=O
InChIKey: HAHIHYHVAXRHQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.66, ALogP 2.36, HBA 8, HBD 2, PSA 85.86, QED 0.55
Compound (SMILES): CC(C)n1cc(-c2nc3ccccc3nc2Cl)c2cc(Br)ccc21
InChIKey: NELCZWYBBIPIQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 400.71, ALogP 6.25, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): COc1c(-c2ccc(F)cc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: ORFSPUZQWFANQP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.47, ALogP 5.29, HBA 4, HBD 2, PSA 92.7, QED 0.4
Compound (SMILES): Cc1c(C(C)n2cnc3ncc(-c4cnn(C)c4)nc32)ccc2ncccc12
InChIKey: XEVUGCYBUXIWNB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.43, ALogP 3.69, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3
InChIKey: JLXUVGDJYMCANP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 430.51, ALogP 4.88, HBA 7, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): CC(C)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QZSZPLMAGFZZDD-ZHHJOTBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.66, ALogP 5.87, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: NJUCDIHOBHOUOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 451.59, ALogP 5.34, HBA 3, HBD 2, PSA 57.36, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIKey: OSBRWGNZHULREZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 476.58, ALogP 2.66, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(O)c(OCC)c1
InChIKey: CFNWPCYYHUPINC-HVFDGHHLSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 797.77, ALogP 1.91, HBA 20, HBD 1, PSA 245.02, QED 0.19
Compound (SMILES): CN(CC#Cc1ccccc1)Cc1ccc(Br)cc1
InChIKey: OPOATFCKYGZZCK-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.23, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: WTHPCHMVEFTNPJ-MHZLTWQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.6, ALogP 4.86, HBA 5, HBD 0, PSA 37.19, QED 0.58
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3cccc(C(=O)NCc4cccnc4)c3)cc2c(=O)[nH]1
InChIKey: FUTKUCVPKIAEAE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 = 53.42 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): COc1cccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c1
InChIKey: YAOAPQXGRMTZHJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.38, ALogP 3.76, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: MBOLKDRALLJEII-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.63, ALogP 6.94, HBA 4, HBD 0, PSA 44, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: IPOLTUVFXFHAHI-WHIOSMTNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Reversible non-competitive inhibition of human GlyT2a expressed in Xenopus laevis oocytes by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.65, ALogP 4.78, HBA 4, HBD 0, PSA 66.43, QED 0.12
Compound (SMILES): CCCn1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21
InChIKey: VYXLMGUCJFZJRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 487.49, ALogP 5.53, HBA 7, HBD 2, PSA 94.54, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1C
InChIKey: BMUWIAGEPMSJBS-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 440.51, ALogP 4.97, HBA 8, HBD 1, PSA 90.89, QED 0.34
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)C(F)(F)c3ccccc3C(F)(F)F)C2)cc1
InChIKey: BMICJYNNQBAHAK-HOWKLTHKSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 948.93, ALogP 6.41, HBA 9, HBD 3, PSA 177.28, QED 0.14
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(CCO)COC3)cc21
InChIKey: SQYNIRKPEAYOEO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.53, ALogP 3.99, HBA 5, HBD 2, PSA 67.51, QED 0.47
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: URSRIVNMOCHAAO-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 335.41, ALogP 3.59, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(Oc3cc(=O)n(O)c(=O)n3C)cc2)cc1
InChIKey: UBSXFUQYVXJAEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3(C(F)(F)F)CC3)c3cc(N)ccc23)c1
InChIKey: CPDIURWVGCZMRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.45, ALogP 4.87, HBA 3, HBD 2, PSA 56.97, QED 0.49
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)c3cccc(OC)c3)cc21
InChIKey: UXUADHRSZNOOGT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.56, ALogP 5.6, HBA 5, HBD 2, PSA 76.38, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)cc2)CC1
InChIKey: KBWITEUFTUYLBH-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.96, ALogP 7.3, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCNC5)CC4)cc3)sc2n1
InChIKey: WLQPYTHZTQBQPV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Br)ccc2F)n(C)c1=O
InChIKey: HRJCCSDUMJZHCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.26, ALogP 1.75, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccccc2-c2nc3ccncc3s2)cc1
InChIKey: OPOGWEXFOKBMCJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.43, ALogP 5.11, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1c(F)cccc1Cl)C2
InChIKey: CRHVGSLDKWWNAT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.74, ALogP 2.36, HBA 4, HBD 1, PSA 45.47, QED 0.93
Compound (SMILES): COC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: SZRYDKJSEBWTTI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): S=C1Sc2ccc(I)cc2C2=NCCN12
InChIKey: MZNARERCSNMRFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.22, ALogP 2.74, HBA 3, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1cccc(-c2ccccc2)c1)C1CCCC1
InChIKey: QYQCFXNJHLCTBD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.57, ALogP 6.59, HBA 2, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cscn1
InChIKey: BKRXCBOSYLTSHN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.5, ALogP 4.11, HBA 6, HBD 1, PSA 66.29, QED 0.57
Compound (SMILES): Oc1ccc(O)c(-c2nc3ncc(Cl)cc3[nH]2)c1
InChIKey: QIZJRQLCOYKHDY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 261.67, ALogP 2.69, HBA 4, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(CC[N+]12CCN(CC1)CC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: XPFSJFBIQJQVHV-UHFFFAOYSA-O
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.63, ALogP 2.54, HBA 7, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)Cc1ccccc1)C(C)C)C(C)C
InChIKey: JCDIRUJEPXCALT-DXXGFYLYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 2461.9
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NMZOQFREGVBPSH-GOSISDBHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 528.54, ALogP 4.26, HBA 8, HBD 1, PSA 112.53, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HCOODFVCOBGUJF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.52, ALogP 0.54, HBA 9, HBD 1, PSA 149.46, QED 0.44
Compound (SMILES): CCCNc1nc(-c2ccccn2)ncc1OC
InChIKey: HFWHMIWNDHTASU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIKey: KVYLNTXPHNHSCB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length DDK-tagged human c-Myc expressed in HEK293T cells assessed as inhibition of Max/c-Myc protein-protein interaction incubated for 1 hr by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.25, ALogP 1.97, HBA 7, HBD 2, PSA 137.18, QED 0.55
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: JAIRNBOQHCTTLS-UHFFFAOYSA-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 incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.85, ALogP 4.25, HBA 6, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N(C)C)cc21
InChIKey: KVZXILGNQGMDSA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.49, ALogP 4.04, HBA 4, HBD 1, PSA 58.36, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(C)cc3n2)cc1Cl
InChIKey: WINWWICAQXMAGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 360.85, ALogP 3.35, HBA 6, HBD 2, PSA 73.81, QED 0.7
Compound (SMILES): O=C1CNc2nc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ccc2O1
InChIKey: NEUBWAWYTMZOPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.02, ALogP 2.57, HBA 10, HBD 3, PSA 127.6, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)cc1
InChIKey: XHCIHTJDVMCLIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 355.44, ALogP 4.32, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: MSDAMIKVJYQXEZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.41, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: JEAMDNZXOGZFSZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 484.57, ALogP 3.79, HBA 6, HBD 1, PSA 94.17, QED 0.47