lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc(C(=O)O)cc3)n2)c1
InChIKey: NOMAILRWROGPEM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.38, ALogP 4.26, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C2CCCCC2)CC1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
InChIKey: QXTARZYSNVSYGT-NORPNSNUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.85, ALogP 3.17, HBA 7, HBD 3, PSA 129.37, QED 0.27
Compound (SMILES): Nc1c(C(=O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIKey: VJZSZVRPIFTDMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 402.48, ALogP 3.97, HBA 7, HBD 1, PSA 90.99, QED 0.51
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LSUBTAYTYKGJSO-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.81, ALogP 8.41, HBA 4, HBD 0, PSA 42.01, QED 0.15
Compound (SMILES): Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc12
InChIKey: UWJHZJSULUUDDG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 492.41, ALogP 5.62, HBA 6, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc4ccccc34)CC2)cc1Cl
InChIKey: CWNRKBOPDKQBCT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.89, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): Brc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: FTVVNLRUNUGQAH-DCJTZURGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 553.46, ALogP 6.48, HBA 7, HBD 1, PSA 77.22, QED 0.18
Compound (SMILES): COC(=O)C12CC(C(=O)N3CCN(C(=O)c4cnn(-c5nc6c(c(=O)[nH]5)CCC6)c4C)CC3)(C1)C2
InChIKey: GZUTVXROFWKPMA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 480.53, ALogP 0.38, HBA 8, HBD 1, PSA 130.49, QED 0.63
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CC(C)Cn1cc(NC(=O)NCCN2CCN(C)CC2)c2ccccc2c1=O
InChIKey: RRNDRUUJEOEIOV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.51, ALogP 2.03, HBA 5, HBD 2, PSA 69.61, QED 0.8
Compound (SMILES): O=C(c1ccn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIKey: NXMMGXKNKIACHZ-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 380.37, ALogP 2.46, HBA 4, HBD 1, PSA 70.99, QED 0.87
Compound (SMILES): CN(C)CCSc1nc2ccsc2n2cccc12
InChIKey: OUIMZQOYEVGHGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin) assessed as inhibitory constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 277.42, ALogP 3.2, HBA 5, HBD 0, PSA 20.54, QED 0.68
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=N)N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: JUUWNZDAZJOWJE-LEXAFCJOSA-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 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 533.68, ALogP 1.37, HBA 5, HBD 6, PSA 166.43, QED 0.21
Compound (SMILES): OC(Cc1ccccc1)c1cc(-c2ccccc2)cc2[nH]ncc12
InChIKey: XIXOVOQWDOBWEX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 314.39, ALogP 4.51, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UNCZRYNALZQQOT-KZIIWPKASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.04074 nM (pChEMBL 10.390000343322754)
Descriptors: MW 1877.23
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O.Cl
InChIKey: VFUGCZKANDMYAD-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 4, PSA 108.43, QED 0.5
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(C4=CCNCC4)cc3s1)CCNC2
InChIKey: SQIAGFMQNQNXHC-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 497.69, ALogP 3.61, HBA 8, HBD 4, PSA 87.31, QED 0.34
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cn3)CC2)cc1
InChIKey: OGCQCNNQNCBHFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 371.44, ALogP 1.94, HBA 6, HBD 0, PSA 64.13, QED 0.74
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N)n5)CC4)cc3n2)cc1Cl
InChIKey: IHBZZNYUELYLLL-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 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 465.95, ALogP 3.37, HBA 9, HBD 1, PSA 94.04, QED 0.48
Compound (SMILES): CCC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C
InChIKey: DCECIBJBFPZTJC-LFFFLEMFSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 385.28, ALogP 3.48, HBA 5, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): Clc1cccc(Nc2ncc(-c3ccccc3)c3ccccc23)c1
InChIKey: RMEUSDQGESEFKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.82, ALogP 6.3, HBA 2, HBD 1, PSA 24.92, QED 0.48
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(CC3CCOC3)c3ccc(Cl)cc3)c2n1C
InChIKey: NQXFHIZRUYVNNI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.45, ALogP 7.12, HBA 6, HBD 1, PSA 51.55, QED 0.29
Compound (SMILES): C(=C(/Cn1cncn1)c1ccccc1)\c1ccccc1
InChIKey: JZIVAIIDXPQMJN-BOPFTXTBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 261.33, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: SFAXGUQXHSXZHP-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 424.43, ALogP 1.46, HBA 6, HBD 1, PSA 87.12, QED 0.81
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1C1CCC1
InChIKey: ISLWSZCNCHXUKN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.44, ALogP 3.27, HBA 7, HBD 1, PSA 92.59, QED 0.56
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)CC1
InChIKey: JTWHNXDZIKHXJN-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.84, ALogP 2.85, HBA 7, HBD 3, PSA 132.25, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1
InChIKey: BGUNREWIECUDAA-JTTKXWLOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 485.63, ALogP 5.55, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): CC1=NN(c2ccc(-c3nn[nH]n3)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: CHFPZZSTUQNPEC-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 469.46, ALogP 4.46, HBA 8, HBD 1, PSA 143.41, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccc4c(=O)ccoc4c3)cc2)cc1
InChIKey: HESWUZBIJGTIGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 457.49, ALogP 4.13, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): O=c1[nH]cc(F)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: NOBDJIJWLYSJPQ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.36, ALogP 2.2, HBA 7, HBD 3, PSA 117.69, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c(-n2cc(C(=O)N3CCc4ccccc4C3)cn2)n1
InChIKey: VFQGTINQTBSEQS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.37, ALogP 1.46, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: JLHOWNWDSULDRX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.53, ALogP 4.44, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2)cn1
InChIKey: MZHLSXSHPGQFES-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 295.35, ALogP 1.37, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNc3cccc(F)c3)c2-c2nc3ccccc3s2)C1
InChIKey: UGKFVWXQNCKTRF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.66, ALogP 6.37, HBA 6, HBD 2, PSA 57.26, QED 0.31
Compound (SMILES): Cn1nc(C(=O)/C(C#N)=C/c2cc(O)c(O)c([N+](=O)[O-])c2)ccc1=O
InChIKey: VLXFSSHUPMHIKK-RUDMXATFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 342.27, ALogP 0.89, HBA 9, HBD 2, PSA 159.35, QED 0.21
Compound (SMILES): COc1ccc(N2C(=O)C(O)=C(C(C)=O)C2C2CCCCC2)cc1
InChIKey: VDMUUPCXLAKUJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 329.4, ALogP 3.39, HBA 4, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ONQNSRFVXDVLGH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.36, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
InChIKey: LKTMOYWRSHXEPO-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 688.44, ALogP -1.88, HBA 20, HBD 7, PSA 315.66, QED 0.12
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: FIEPOLQKXNLWPR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.4, ALogP 5.29, HBA 5, HBD 1, PSA 56.51, QED 0.41
Compound (SMILES): CCN1Cc2cc(CCC(=O)NCCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O
InChIKey: LFOHRMGRNIANAA-RUZDIDTESA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.72, ALogP 4.38, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCc3ccccc3)cc21
InChIKey: DSANHDBOQJZLFZ-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 461.57, ALogP 5.27, HBA 4, HBD 2, PSA 67.15, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](OCc3cnc(Cl)s3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RFNQXVUUASQVAI-LBPRGKRZSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.92, ALogP 2.06, HBA 9, HBD 1, PSA 110.41, QED 0.49
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(F)c(-n3cc(-c4cnc5[nH]nc(OC)c5c4)nn3)c2F)c1
InChIKey: UHROCBRCFGCHAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.49, ALogP 3.3, HBA 9, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccc[nH]2)cc1
InChIKey: ADUIVTWDTGQPAI-RTBURBONSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 4.35, HBA 4, HBD 2, PSA 79.78, QED 0.64
Compound (SMILES): CCC(CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(C#N)cc21
InChIKey: WCKMIQPSECSWTQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 21990 nM (pChEMBL 4.659999847412109)
Descriptors: MW 417.92, ALogP 3.68, HBA 5, HBD 2, PSA 95.12, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: JMQZZHCYNNLNPF-SJLPKXTDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.53, ALogP 2.98, HBA 7, HBD 5, PSA 169.41, QED 0.09
Compound (SMILES): Cc1noc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)n1
InChIKey: UEVCTGRYUOKZBF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.52, ALogP 3.93, HBA 8, HBD 2, PSA 125.99, QED 0.52
Compound (SMILES): CCc1cc2c(N)c(C(=O)OC)sc2nc1C
InChIKey: ICTWJLCKMSXECU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.32, ALogP 2.54, HBA 5, HBD 1, PSA 65.21, QED 0.83
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NCCO)C(C3)C2
InChIKey: CIVFNZIOXQANAM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 516.57, ALogP 4.05, HBA 8, HBD 4, PSA 115.12, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIKey: OGVKKABWERQGMM-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4c(F)c(F)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: MSNPLCILYPRIGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.49, ALogP 2.95, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): COc1ccc(Cc2cnc(OC)c3c2C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)C3)cc1
InChIKey: XFIBJZIUSNOOSS-QLXKLKPCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate measured at 30 mins interval for 120 mins during 450 mins incubation period by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.57, ALogP 4.64, HBA 6, HBD 1, PSA 69.73, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc3c(c1)c1ccccc1n3CC1CCC1)n2CC1CC1
InChIKey: URXPFHBOWBEBKM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 449.55, ALogP 6.72, HBA 4, HBD 1, PSA 60.05, QED 0.31
Compound (SMILES): N#CN1CCC(CC(=O)Nc2nc3cc(Cl)ccc3o2)C1
InChIKey: SKQUMOXBGLBYIJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.74, ALogP 2.61, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3cccc(F)c3)CC2)c1=O
InChIKey: MEHJZLUYPBCCIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.48, ALogP 3.7, HBA 6, HBD 1, PSA 87.36, QED 0.65
Compound (SMILES): CNCCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(-c2ccccc2)cc1
InChIKey: SWCXTSVBPJBWNP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 459.52, ALogP 4.58, HBA 5, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): CC(O)(C#Cc1cc(-n2ccc3cnc(N)nc32)ccc1C#N)c1nccs1
InChIKey: KFQLQMFHGHTLAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.44, ALogP 2.59, HBA 8, HBD 2, PSA 113.64, QED 0.51
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIKey: NBUPTYNWLVUUKL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.25, ALogP 5.23, HBA 6, HBD 1, PSA 106.74, QED 0.29
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4OC(F)(F)F)CCC(F)(F)CC3)CC2)nn1
InChIKey: PXZBHBFKZVTKBA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 0.726 nM (pChEMBL 9.140000343322754)
Descriptors: MW 601, ALogP 3.05, HBA 8, HBD 1, PSA 109.66, QED 0.49
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIKey: VCYDVXQTBGTYDR-PPBHMWLHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.3, ALogP 3.88, HBA 5, HBD 3, PSA 86.86, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(/N=c2\ssnc2Cl)nc1
InChIKey: VHNMNFSCLSUTHD-AUWJEWJLSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of recombinant human LAT1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.71, ALogP 3.38, HBA 6, HBD 0, PSA 47.37, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCNC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DYBMKOBRUCYWCO-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.42, ALogP 0.26, HBA 7, HBD 2, PSA 117.39, QED 0.65
Compound (SMILES): CC(C)Nc1nc(C#N)c(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: BVTZZYQZJNWAKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: A.1 Inhibition of cAMP Activity of GPR6 In Vitro Assay: This cell based assay measures the ability of compounds to inhibit the constitutive cAMP activity of GPR6 receptor expressed in CHO-K1 cells. CHO cells were stably expressed with GPR6 receptor, whose expression is controlled by a tetracycline inducible element. The cells were cultured in medium containing F12K, 10% FBS, 1% Penn/Strep, 200 ug/mL Hygromycin. GPR6 receptor expression was induced for 20 hrs with 10 g/ml doxycycline (sigma D9891) in growth media. After addition of doxycycline cells were plated at a density of 250-500 cells per well in half-volume black clear bottom plates (Costar) and place in an incubator (37°, 5% C(O)2) for 20 hours prior to cAMP assays.Culture media was removed from cells and they were washed with 50 L of Ringer's Buffer (MgCl2 0.047 mg/mL, NaH2PO4 0.18 mg/mL, Na2HPO4 0.1 mg/mL, KCl 0.34 mg/mL, NaHC(O)3 1.26 mg/mL, D-glucose 1.8 mg/mL, NaCl 7 mg/mL; pH=7.4). Compounds suspended in DMSO were diluted in Ringer's Buffer containing 0.5% fatty acid free BSA and incubated on cells for 45 min at 37° and 5% C(O)2. After incubation cells were incubated for 10 min at room temp with Eu-cAMP tracer solution from a Perkin Elmer Lance HTRF UltracAMP assay kit (TRF0264). Then ULight-anti-cAMP solution from the Lance HTRF kit was added and incubated on a shaker at room temp for 1 hour prior to HTRF detection in a BMG PolarStar Omega.IC50 curves were generated with a four-parameter logistic equation using GraphPad Prism 5.03.
Measurement: EC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 444.49, ALogP 3.2, HBA 7, HBD 1, PSA 94.38, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cccc(C(F)(F)F)n2)s1
InChIKey: YADXHYGKXJNCGM-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.35, ALogP 3.66, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)NCSCc2c(C)noc2C)CC1
InChIKey: MGVCMFIRLKTSOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.51, ALogP 3.32, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): CNC(=O)Nc1nc(-c2ccccn2)ncc1OC
InChIKey: YKFQLHZOORGCTB-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 259.27, ALogP 1.3, HBA 5, HBD 2, PSA 89.03, QED 0.87
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: QABQGNKUVHFGFL-ZDUSSCGKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CCNC3=O)cc(C)c1Cl
InChIKey: FOGQKCCMGHAYJD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 553.53, ALogP 7.29, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LKDJUZZOEOXTSB-RDDJMYFXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.91, ALogP 8.48, HBA 4, HBD 2, PSA 92.7, QED 0.16
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccnnc2)N1
InChIKey: BZGDZHNBLIJBJO-UTCJRWHESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 190.16, ALogP -0.34, HBA 4, HBD 2, PSA 83.98, QED 0.47
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCNCC4)cc3)sc2n1
InChIKey: WWMXIUZILVRCER-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 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)c(F)c2)c1
InChIKey: BTDNIKVKZXRKGV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.83, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccccc1
InChIKey: QNVDZNNAVWMHIO-NFOZGECASA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 470.61, ALogP 4.64, HBA 5, HBD 2, PSA 56.17, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)NCC4CCC4)CC[C@@]3(C)CC[C@H]21
InChIKey: SYJLXFGMGLFSPJ-NYLOWIMFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.75, ALogP 6.33, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CC(C)(C)Oc1ccc(NC(=O)c2ccc(C(=O)O)cc2NC(=O)c2sccc2Cl)cc1
InChIKey: OVAPXTSGTAFMCK-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.95, ALogP 5.78, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(F)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: UJRDRYPRMPUAGC-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 631.62, ALogP 4.83, HBA 7, HBD 1, PSA 76.5, QED 0.28
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4ccccc4)ccc(c23)C1=O)NO
InChIKey: HNNSHRLHFRPHCC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 3, PSA 98.74, QED 0.22
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1c(C)noc1C
InChIKey: SCAIFTOKGNTHRC-DYAFNHGQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 470.65, ALogP 6.53, HBA 6, HBD 0, PSA 73.92, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZPISGAMBASLHER-ASDGIDEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 797.74, ALogP -0.22, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QLRMWTWJUSQVKO-OQLVADMOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of europium-labeled SRC1 peptide from full length human recombinant ERalpha expressed in baculovirus expression system after 1.5 hrs in presence of estradiol-beta by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1087.43
Compound (SMILES): CCC(=O)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: NPQTZWCXRAEOHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.4, ALogP 2.59, HBA 3, HBD 0, PSA 52.98, QED 0.86
Compound (SMILES): O=C(CCC1CCCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ISIFFAWUROEFAE-PONIITDGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using D-Val-Leu-Lys-p-nitroanilide as substrate
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 691.79, ALogP 4.93, HBA 6, HBD 6, PSA 182.48, QED 0.1
Compound (SMILES): Cc1ccc2nc(N3CCC(NCC(C)C)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: GIXQPNRFKDSHSF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 379.51, ALogP 4.12, HBA 6, HBD 1, PSA 67.08, QED 0.72
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: CABJXFCQOSZCJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.41, ALogP 2.82, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(C(=O)O)ccn1
InChIKey: VMESPDTZPJWNRZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 547.62, ALogP 5.16, HBA 6, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(NCc4ccc(C(=O)NO)cc4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ZMFSLMFEFNPUMJ-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.61, ALogP 3.84, HBA 11, HBD 5, PSA 183.87, QED 0.14
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: LTMSPBMJBBAVBQ-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.32, ALogP 1.99, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(CCO)cc4)CSC3=C2C#N)cc1
InChIKey: PUWWQHRXMXRJQZ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.52, ALogP 3.45, HBA 6, HBD 1, PSA 76.8, QED 0.8