lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZTOAAMOSOKIAKY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCC(F)(F)F)c2cnccc12
InChIKey: WCMRGMBGNDBJFG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 485.92, ALogP 4.62, HBA 7, HBD 0, PSA 82.67, QED 0.36
Compound (SMILES): Cc1cc(C)n(C2CN(CCCc3nc(-c4ccccc4)no3)C2)n1
InChIKey: ZQOMSSAVWGLZSB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2683 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.43, ALogP 3.04, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(OC(F)(F)F)ccc43)c3ccccc3)cc2)CC1
InChIKey: BURPJJXPPQYOBG-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 565.6, ALogP 4.73, HBA 6, HBD 2, PSA 77.15, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: UVAGCWYYXBWTML-ZVHZXABRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 449.49, ALogP 2.97, HBA 6, HBD 3, PSA 119.3, QED 0.41
Compound (SMILES): CCOC(=O)c1noc2c1C(=O)c1cccnc1C2=O
InChIKey: ATKLTQNZMOIZCG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 272.22, ALogP 1.02, HBA 7, HBD 0, PSA 99.36, QED 0.64
Compound (SMILES): O=C(c1c[nH]c(=O)c(-c2ccccc2)c1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: FCHIKXCMMUFNDI-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 532.43, ALogP 5.69, HBA 3, HBD 1, PSA 73.48, QED 0.37
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]ccc2c1=O
InChIKey: POMOIZQMYVMTND-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 366.4, ALogP 1.71, HBA 6, HBD 2, PSA 103.73, QED 0.73
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccccc3)cc2)SC2CCCCC21
InChIKey: MQEUZOQUQDYGIG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 339.5, ALogP 4.49, HBA 3, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2)c1C(=O)c1cccc(Cl)c1
InChIKey: UDCVARQBBWUVAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 400.87, ALogP 5.38, HBA 3, HBD 2, PSA 75.95, QED 0.44
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3cccc(C(F)(F)F)c3)n4C)ncnc21
InChIKey: KKBZBURZQLAHJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 476.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.4, ALogP 4.8, HBA 8, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCC3)cc2)Oc2ccc(O)cc21
InChIKey: BXELTYHMSOUBBI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.54, ALogP 5.64, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): COc1cc(C2CC(c3ccc(Cl)cc3)=NN2)ccc1O
InChIKey: TZDXEGRXAARBMO-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 302.76, ALogP 3.49, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC[S+]([O-])c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: YJEHDNDYJIMGKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.54, ALogP 4, HBA 6, HBD 1, PSA 98.07, QED 0.58
Compound (SMILES): Cc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1
InChIKey: UJLYWYBIZBFHNH-JKSUJKDBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.48, ALogP 4.5, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: FAAJDIQKGWVJLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.95, ALogP 3.47, HBA 6, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): N[C@H]1CCN(Cc2ccc(Cl)c(C(=O)NCC3C4CC5CC(C4)CC3C5)c2)C1
InChIKey: LBKGGVDLKAHHON-WLGSGIEKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.98, ALogP 3.68, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCCCN)c1.Cl.Cl.Cl
InChIKey: QNRKYQUXBKGOFZ-CFZZCFLMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.43, ALogP 0.85, HBA 4, HBD 5, PSA 117.02, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cn2c(-c3cc(N)nc(Cl)c3)cnc2cc1OC1CC1
InChIKey: CJDAXTDCNODPPT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.92, ALogP 3.75, HBA 7, HBD 1, PSA 99.58, QED 0.65
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: RODUAWHUHFGTEP-XPPHKEBMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3763.28
Compound (SMILES): COc1ncc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)OC)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: OKVONNSZZKHSJB-LJWNLINESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.73, ALogP 5.33, HBA 6, HBD 2, PSA 100.99, QED 0.41
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C4CCCC4)c4ccccc34)n2)c(OC)c1
InChIKey: QZRRSQKOXYIYMF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.51, ALogP 5.97, HBA 6, HBD 1, PSA 61.2, QED 0.42
Compound (SMILES): COc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)N(C(C(=O)NC3CCCCC3)c3cc4c(cc3Br)OCO4)C2=O)cc1
InChIKey: XFYLSSMTECJDIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 681.58, ALogP 6.56, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: DOSAESGGECWNRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 295.81, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1
InChIKey: CEIFACIQCUXWSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 325.82 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.4, ALogP 5.54, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccncc1
InChIKey: MTJSLPQAMPVQGP-BJMVGYQFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 422.89, ALogP 4.82, HBA 5, HBD 0, PSA 69.03, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIKey: GTHLUQQEKIJSME-CXAGYDPISA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.36, ALogP 2.82, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccn3)SC[C@H]2C(=O)O)cc1
InChIKey: YYSGANIBNIEQTO-SIKLNZKXSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 420.49, ALogP 4.1, HBA 5, HBD 1, PSA 79.73, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: BARCLVRRHIHSHU-SFHVURJKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1nc(-c2ccn3cc(-c4ccccc4)nc3n2)nc2ccccc12
InChIKey: VAGWZOIYQUXWLS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.39, ALogP 4.31, HBA 5, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): COC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: XIDCRTVCBZOVDM-UDJYMHCNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 489.7, ALogP 5.75, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(C)c23)c(COc2ccc(B(O)O)c(C=O)c2)nn1C
InChIKey: MUZZYPOVNNFUHN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM labelled Bid-BH3 binding to N-terminal GST-tagged human recombinant MCL1 expressed in Escherichia coli BL2(DE3) after 60 mins by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 631.49
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1O
InChIKey: ZJBYROBZFFJROS-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 272.27, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: HLXXHUQBOMNXCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.57, ALogP 3.46, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c21
InChIKey: YLLAXLJVEQXGCF-LDADJPATSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.39, ALogP 4.7, HBA 5, HBD 1, PSA 89.67, QED 0.39
Compound (SMILES): CCOC(=O)CCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: APEJYPNWGKEGLT-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 293.39, ALogP 1.74, HBA 4, HBD 2, PSA 76.71, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(F)c2)ccc1=O
InChIKey: XPVXKHJRBLIUCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.87, ALogP 4.95, HBA 6, HBD 2, PSA 101.9, QED 0.37
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O
InChIKey: KQMWEHCJOIORDW-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1.Cl
InChIKey: VIDUJJYBCYJRRE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant human His6-tagged USP25 expressed in baculovirus infected Sf21 insect cells using Ub-Rh110 as substrate pretreated for 30 mins followed by substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 440.55, ALogP 2.63, HBA 7, HBD 3, PSA 96.17, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: JZFLEGMOTBMUMT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 516, ALogP 4.17, HBA 7, HBD 3, PSA 127.07, QED 0.41
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)Nc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IBRUPFNOCSUECL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.91, ALogP 5.31, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Oc3ccc(O)cc3)ccc2C)cc1
InChIKey: YFCIBBALNFJFGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@H](O)[C@]12CO
InChIKey: IOQRLEKQEBPLGP-UCHQZINUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 516.76, ALogP 5.65, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): N[C@H]1CCc2ccc(OCCNS(=O)(=O)C3CCC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: LBSIEJUIQFDDFH-OFNKIYASSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.46, ALogP 4.44, HBA 4, HBD 2, PSA 81.42, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)nn2)cc1
InChIKey: BHZFXBHXTCMTTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 914.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.35, ALogP 1.15, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1cccc(O)c1
InChIKey: CXKQYZABCCJLND-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.46, ALogP 4.95, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1[N+](=O)[O-]
InChIKey: BBLPZAGINNLZHE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.34, ALogP 2.83, HBA 7, HBD 2, PSA 115.45, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(Br)c2)c1
InChIKey: BXJBRICJNPZAHP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.26, ALogP 5.21, HBA 4, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: ZDDOVGKCOXUEIE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 216.28, ALogP 2.75, HBA 3, HBD 1, PSA 52.05, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1153.36
Compound (SMILES): COc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: SMTOFNPJCJQJKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 4.65, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C(=O)O)cc5)c4)s3)ccc2C1=O
InChIKey: YUPUGDKVARYXQW-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 505.58, ALogP 4.56, HBA 6, HBD 2, PSA 116.67, QED 0.4
Compound (SMILES): COc1ccc2cc(CC/C(C)=N/OCCOC(=O)C[C@H](NC(=S)[C@H](C)N)C(=O)O)ccc2c1
InChIKey: KXXSTMAOMWKRCD-WBVOZYBSSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P36836
Assay: Binding affinity to rabbit PepT1 expressed in Xenopus laevis oocytes assessed as inhibition of [3H]-D-Phe-L-Gln uptake by Michaelis-Menten kinetics analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 489.59, ALogP 2.82, HBA 8, HBD 3, PSA 132.47, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: UVKKZAOFUDKALV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate after 8 mins by Ellman's method
Measurement: IC50 = 41.45 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.38, ALogP 5.44, HBA 4, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: GLVKAUDIPGEHHS-IPJHBYGKSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1207.45
Compound (SMILES): N#CC1CC(N=[N+]=[N-])CN1C(=O)C(N)CCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
InChIKey: OMSIZUSRUSDICG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.69, ALogP 6.3, HBA 5, HBD 1, PSA 122.12, QED 0.1
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(F)cc1
InChIKey: BCVABNZLQMUWHM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.44, ALogP 4.66, HBA 5, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): c1ccc(CN2CCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: KVANVFVDVNKGNH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 308.42, ALogP 3.08, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): COc1ccc(/C=C2\Cc3cccc(OCc4ccc(OC)cc4)c3C2=O)cc1
InChIKey: PJQZAXPSWXOQCB-XSFVSMFZSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 5.11, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): C[C@@H]1CN(CCCNC(=O)CN2CCc3ccccc3C2)C[C@H](C)O1
InChIKey: MQFCUOQOVNYIGJ-CALCHBBNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 1.66, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)[nH]c2ccccc12)c1ccc(Br)cc1
InChIKey: CRAKOAJOFXCSLM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 864.66, ALogP 8.54, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: RNOUJORPHZOBFA-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.73, ALogP 5.04, HBA 6, HBD 2, PSA 90.81, QED 0.41
Compound (SMILES): CN(CCCNC(=O)c1cccc(Cl)c1)Cc1ccccc1
InChIKey: LZHHVXKFUFAKDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 316.83, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIKey: HJWZPCMLACDWSI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 928.51, ALogP 6.05, HBA 14, HBD 4, PSA 212.34, QED 0.07
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1Br
InChIKey: HVTXFNSNDKVWJE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.24, ALogP 3.68, HBA 5, HBD 2, PSA 72.31, QED 0.64
Compound (SMILES): COc1cccc(OCc2cccc(C)c2)c1
InChIKey: LFOXHWOXHMKOMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 228.29, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: BZUDGKQASYWREU-FCEKVYKBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 26.52 nM (pChEMBL 7.579999923706055)
Descriptors: MW 560.65, ALogP 2.06, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: YFUKVBYICGQBPB-HPAYULKNSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1155.49
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccccc2O)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: YVXXLODZAAHMAR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 773.76, ALogP 7.88, HBA 5, HBD 5, PSA 144.15, QED 0.08
Compound (SMILES): COc1ccc(CCN2[C@H](C)CN(CCCN3c4ccccc4Oc4ccccc43)C[C@@H]2C)cc1
InChIKey: HMYGTGCWRRNPMS-PSWAGMNNSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 471.65, ALogP 5.97, HBA 5, HBD 0, PSA 28.18, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)cc1
InChIKey: HGNJYOKCMJJIST-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 523.55, ALogP 4.39, HBA 8, HBD 3, PSA 135.3, QED 0.16
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: XZFBYBMWWNANIK-LZWSPWQCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 616.68, ALogP 4.51, HBA 9, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=O)c1ccc(Cl)cc1.[Na+]
InChIKey: WITUQVJLNLKRRC-DQGWMRGOSA-M
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 456.88, ALogP -0.34, HBA 7, HBD 6, PSA 165.42, QED 0.31
Compound (SMILES): Cc1ccc(C2(CNC(=O)[C@H](Cc3ccc(C#N)cc3)NC(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIKey: WTPANDPDZQSZHX-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.54, ALogP 4.73, HBA 3, HBD 3, PSA 94.02, QED 0.43
Compound (SMILES): COc1ccc(-c2[nH]c3cc(F)ccc3c2Cn2cncn2)cc1
InChIKey: OJFJEIOTYWMONH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.34, ALogP 3.62, HBA 4, HBD 1, PSA 55.73, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2ccc3ccccc3c2CN(CC(N)=O)C1=O
InChIKey: YORAQSHAPRUNHY-LROUJFHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 545.64, ALogP 1.09, HBA 6, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: FRQVIWIHNUYHNT-UDGRSVAMSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.78, ALogP 2.68, HBA 11, HBD 4, PSA 151.65, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)nc1
InChIKey: HMQQYHAUCXGHDA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.4, ALogP 5.29, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: HJNSISOLPRPXPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.9, ALogP 2.77, HBA 4, HBD 4, PSA 99.33, QED 0.47
Compound (SMILES): Cc1cccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)c1.[Cl-]
InChIKey: ATDCWPZBFJDBJE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCO[C@@H]1C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO[C@H]4C[C@@H]5C(C(=O)OC)=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5[C@H](C)O4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H](C)O1
InChIKey: LKXCZHYUJQHWDT-MOZNMRQISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.81, ALogP -2.76, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): COc1nc2ccc(/C=N/O)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: XMCAJYZIJTWANG-PPOKSSTKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.65, ALogP 6.18, HBA 6, HBD 2, PSA 78.18, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ASSNHHCBTKSAJG-BEGKBBJWSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1167.38
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1ccccc1N1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HWHMMCVXCZIKMQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)n1ncc2c(N3CCNCC3)cccc21
InChIKey: VHCMSLNPQXWDFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6R (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 342.42, ALogP 1.68, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4cccnc4)ccc3ncc21
InChIKey: QPTLAOOZWOLYLB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.42, ALogP 3.3, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1
InChIKey: BIPXSEJLJGIGOE-RPBOFIJWSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.63, ALogP 3.12, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: UVKPOPODUXZEFY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)[C@H]3CC[C@@H](N)CC3)cc12
InChIKey: QJFSDMJVPCGHFC-DTORHVGOSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 273.34, ALogP 1.6, HBA 4, HBD 4, PSA 109.82, QED 0.67
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccnn3C)nc2cc1OCCCN1CCCC1
InChIKey: WVAKHMWWKCKBOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.64, ALogP 4.01, HBA 8, HBD 1, PSA 67.68, QED 0.47
Compound (SMILES): CN1CCN(c2ccccc2CNC(=O)c2ccccc2Cl)CC1
InChIKey: XVUDRRQJVLOCBA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.86, ALogP 3.02, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1ccccc1C(=O)NC(CC(=O)O)c1ccc(Cl)cc1Cl
InChIKey: CHZBGPGKLAZYIO-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.22, ALogP 3.95, HBA 3, HBD 2, PSA 75.63, QED 0.81