lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O
InChIKey: LIMXTEILSDCZAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 4116 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.95, ALogP 3.15, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): COc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(SC)ncc32)cc1
InChIKey: SJGVDZUEKGHLFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 429.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.42, ALogP 3.46, HBA 7, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): Cc1ccc(/C=C/C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: SOLBFGKRYGIWKO-ZRDIBKRKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 5.05, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3sccc3c2=O)CC1
InChIKey: QTJXIIYCQFORAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.5, ALogP 2.44, HBA 6, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): c1ccc2c(CCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: GLANJAZZAHZVGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.78, ALogP 9.32, HBA 3, HBD 1, PSA 37.81, QED 0.19
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCCCCC(=O)O)cccc23)cc1
InChIKey: WGALBHNNJFJVCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.55, ALogP 4.94, HBA 6, HBD 1, PSA 86.99, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ABHGQJQISKJOJR-QUQVWLGBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 685.82, ALogP -0.2, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: WBXCOQIGGVMAEU-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.29, ALogP 1.2, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCNC(=O)O[C@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: MLJCYQYNSWOFIW-WCCBULMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 542.57, ALogP 1.5, HBA 8, HBD 4, PSA 175.45, QED 0.33
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C)CC4)c3)cc12
InChIKey: QVHOZCGNTNFLJC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.52, ALogP 5.92, HBA 5, HBD 3, PSA 96.26, QED 0.25
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: YHUBSZRUOFEVEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.63, ALogP 3.53, HBA 6, HBD 2, PSA 80.14, QED 0.53
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ODWRKVSHVHKBSL-FBCYGCLPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 485.62, ALogP 5.59, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): CN([C@@H](CO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RBSBFSSVQNRTAB-NRFANRHFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 656.63, ALogP 5.05, HBA 6, HBD 3, PSA 135.45, QED 0.16
Compound (SMILES): NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: DCJQGVYNXGWZFJ-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.45, ALogP 2.33, HBA 6, HBD 2, PSA 107.36, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(Br)cc1)CC2
InChIKey: ZKVLCVQFJYHODC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 433.35, ALogP 3.73, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OC2CCc3cc(F)ccc32)c1
InChIKey: ZPFAMOBPFNYKFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.33, ALogP 3.17, HBA 5, HBD 1, PSA 77.24, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGUANHCNVQFXGF-IMNFJDCFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 197.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.61, ALogP 0.2, HBA 6, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): N#Cc1ccccc1OC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: RQWOUKPXNJWKCE-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.43, ALogP 2.52, HBA 6, HBD 0, PSA 88.86, QED 0.8
Compound (SMILES): Cn1cncc1C(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIKey: CXIHYRCLQUIVJD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.87, ALogP 3.9, HBA 6, HBD 1, PSA 82.81, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NC3CCC3)nc(NC3CCC3)n2)n1
InChIKey: PVIJXHIYMYVGOF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.38, ALogP 3.88, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: CZQPUHGAEOEXAN-HLSTZTJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1420.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCCOC(=O)COCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O
InChIKey: PPIKLYIDBYXIJK-SFOYEERHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to human EphA2 ligand binding domain (27 to 200 residues) expressed in Escherichia coli Rosetta-gami B(DE3) by ITC
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 2616.85
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: LUBXXVBEWNTQCJ-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.49, ALogP 4.19, HBA 4, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(CSC(=S)N(C2CCCCC2)C2CCCCC2)N(C)C(=O)NC1c1ccccc1
InChIKey: SFSDEZDBRRMTRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 incubated for 2.5 hrs by ELISA
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 529.77, ALogP 6.19, HBA 5, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YSFQYSLOBUGVPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.47, ALogP 0.48, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
InChIKey: HNSFAKGAIZARCR-SFHVURJKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.37, ALogP 1.54, HBA 8, HBD 5, PSA 123.81, QED 0.28
Compound (SMILES): O=C(N1CCC=C[C@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: FKQUPBBZHZMZAO-VWLOTQADSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.52, ALogP 5.45, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: GDFZQTWVTPRZJP-OYDLWJJNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.65, ALogP 5.01, HBA 7, HBD 2, PSA 75.44, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: DCWUVJZMPMGMGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.27, ALogP 5.63, HBA 3, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CN(c1ccc(-c2ccc(-n3cc(CO)cn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: HVYYWJDRZBFWQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.56, ALogP 3.27, HBA 8, HBD 3, PSA 99.33, QED 0.56
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)C(=O)C1
InChIKey: JCZNKERBZDGLBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2CCCC2C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: PCFKMILIHKVSEP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 557.72, ALogP 5.31, HBA 7, HBD 1, PSA 97.02, QED 0.28
Compound (SMILES): CC(Cn1cnc(-c2cc(C(=O)O)ccn2)c1)N1CCCC1
InChIKey: AXQRVZDNIHSEAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 2.13, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): COc1cc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)ccc1C
InChIKey: ASFCKFRAVIIYOS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 431.54, ALogP 4.67, HBA 5, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(CC)s3)N2C1=O
InChIKey: MHKSTLAWFJQTLC-WIYYLYMNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.54, ALogP 4.87, HBA 3, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21
InChIKey: SMIMVDMDKLRWOD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.4, ALogP 3.81, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCN2CCCCC2)c(OCCN2CCCCC2)c1
InChIKey: HSRNSTPKAZVUJH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.7, ALogP 5.18, HBA 5, HBD 1, PSA 30.98, QED 0.5
Compound (SMILES): CCc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: GLENMCKMNRZFCT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.84, ALogP 6.18, HBA 4, HBD 2, PSA 64.08, QED 0.44
Compound (SMILES): COCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIKey: SIMAKTBXLAZEHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: cAMP Assay : Cells plated the day prior to the assay in clear bottom plates were viewed on an inverse microscope to ensure confluency in the range of 60-75%. The following mixtures and buffer solutions were prepared: (a) Buffer 1: HBSS (Mediatech Cat#21-023-CV) with 5 mM HEPES (1 mM stock, Gibco BRL Cat#15630-056) and 0.1% BSA (7.5% stock, Invitrogen Cat#15260-037); (b) Buffer 2: 0.5 mM IBMX (200 mM stock in DMSO, Sigma 15879) in Buffer 1; (c) 1 μM cAMP Standard (50 μM stock, Perkin Elmer Cat# AD0262) diluted in Buffer 2 and serially diluted in Buffer 2, 12 doses @ ½ dilutions resulting in a dose range of 1 μM to 0.5 nM; (d) d2 labelled cAMP (CisBio HTRF Detection Kit Cat #62AM4PEB reconstituted with 6 mL d-H2O) diluted 1/20 with lysis buffer (CisBio HTRF Detection Kit Cat #62AM4PEB); (e) anti-cAMP (CisBio HTRF Detection Kit Cat # 62AM4PEB reconstituted with 5 mL d-H2O) diluted 1/20 with lysis buffer (CisBio HTRF Detection Kit Cat #62AM4PEB); and (f) Forskolin (Sigma Cat# F6886, 10 mM in DMSO) diluted first in DMSO to 1 mM and then to 1.5 μM in Buffer 2.
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 800.72, ALogP 7.52, HBA 9, HBD 1, PSA 108.45, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: RCLZNVUFTLOILJ-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 462.68, ALogP 6.03, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): N=C(CCl)NCCCc1cn(CC2CCCC2)c2ccccc12
InChIKey: RNSKAVUKRKPYGK-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) preincubated for 15 mins followed by BAEE addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.89, ALogP 4.57, HBA 2, HBD 2, PSA 40.81, QED 0.33
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: OYXBXNPLVSLBAG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 818.93, ALogP 8.33, HBA 12, HBD 0, PSA 131.29, QED 0.07
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccccc4Cl)c(N)oc23)ccn1
InChIKey: BFEGLKAENRYWFL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.83, ALogP 4.23, HBA 6, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HYWYLMGTJKVLKB-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 507.33, ALogP -0.83, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: UDDNPQYQXWLYTJ-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 455.44, ALogP 1.02, HBA 5, HBD 5, PSA 173.34, QED 0.29
Compound (SMILES): O=c1[nH]c(SCc2cccc(Br)c2)nc2ccccc12
InChIKey: QSAIFNUVIABSEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.24, ALogP 3.98, HBA 3, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCNCC2)cc1
InChIKey: VFRSRPDPDQUSDK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 3.98, HBA 6, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C(C)C)OC(C(=O)O)=C[C@@H]1O
InChIKey: RMOJLBRGFJSLTK-IINAIABHSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 360.36, ALogP -2.29, HBA 7, HBD 6, PSA 165.42, QED 0.3
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3ccc[nH]3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: BFWRMDLGCDPIDE-RHRNTDMRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 949.24, ALogP 7.28, HBA 12, HBD 4, PSA 201.99, QED 0.13
Compound (SMILES): COC1CCCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)C1
InChIKey: NYTYNQKRYNWVDX-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.57, ALogP 3.37, HBA 5, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2C)c2ccccc12
InChIKey: YBCBFHZUXNGBAR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 371.41, ALogP 3.66, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: BKTWCTYUIOVAII-HTAPYJJXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.54, ALogP 4.72, HBA 5, HBD 3, PSA 105.67, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](C)CN(C(=O)CC3CCN(C)CC3)C2)c2cccnc12
InChIKey: SAROIEHZOPJNAD-XLIONFOSSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 379.55, ALogP 4.23, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Fc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: JCPHXPGNGSEBCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.36, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): Nc1sc2ccc(Br)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VHNGQUWCWNWXSL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.66, ALogP 5.78, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCCNC(=O)O[C@@H]1CC/C=C/CCC1)NC2=O
InChIKey: LUPYACIUYLGDJP-ATRICVITSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 677.92, ALogP 4.47, HBA 11, HBD 4, PSA 148.08, QED 0.13
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2cc(F)ccc12
InChIKey: YQFDTJKOMAIUKG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 735.74, ALogP 7.23, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)on2)cc1OC
InChIKey: NUMUEXSPNCTXEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 550.43, ALogP 6.11, HBA 8, HBD 0, PSA 79.38, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCc3ccccc3C2)cc1
InChIKey: XLMWCZDPVMJXAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys-Green as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 433.6, ALogP 5.1, HBA 4, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: QSZSCUZHHCRPOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 3.53, HBA 5, HBD 2, PSA 82.78, QED 0.65
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccccc1Cl
InChIKey: FQVRGXGDTKMVBC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.88, ALogP 5.78, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1cc2c(=O)n(C3CCNCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: USKNKBXRDISSHA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 32.39 nM (pChEMBL 7.489999771118164)
Descriptors: MW 378.43, ALogP 2.97, HBA 6, HBD 2, PSA 81.17, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: JXDORVZJUKKONH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 17.36 nM (pChEMBL 7.760000228881836)
Descriptors: MW 425.45, ALogP 3.55, HBA 7, HBD 2, PSA 97.61, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cn2)ccn1
InChIKey: OZMSMXIUMHBELF-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.35, ALogP 3.78, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): O=C1CS(=O)(=O)N(C(=O)c2ccccc2)c2ccc(Oc3ccccc3Br)cc21
InChIKey: XOZXYCOJZVAFSD-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 472.32, ALogP 4.41, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)o1
InChIKey: QTWIOCLYEVHSLI-JXFKEZNVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 363.42, ALogP 2.64, HBA 3, HBD 1, PSA 69.55, QED 0.76
Compound (SMILES): Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: CVUFTIXEWABAJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.52, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DBKMGZXCLXCCAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 467.89, ALogP 4.48, HBA 7, HBD 2, PSA 106.51, QED 0.46
Compound (SMILES): CCc1nn(C(C)=O)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: FZBZIEXNJSSIKB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: BXMPLTBZQRZKGY-LFIBNONCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1156.17
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccn4)cn23)CC1
InChIKey: PGVDDIONDGINLS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 445.95, ALogP 4.38, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): COc1cccc(-c2cn3c(n2)CCC3)c1
InChIKey: PQMZLEHESQYFPF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 117000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1
InChIKey: JQTBIDKOADOXPE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.51, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: PNOBHQPXGVMFHB-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.36, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CCCCC
InChIKey: KBYKSOPUIHFIQP-WHHUABKHSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.53, ALogP 0.2, HBA 7, HBD 6, PSA 165.42, QED 0.21
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OCc1ccc(Cl)c(Cl)c1
InChIKey: SOALANMPWXMLRA-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 424.31, ALogP 5.3, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(F)ccc3s2)cc1
InChIKey: CJFYIFAIECDYDO-KPKJPENVSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Binding affinity to human His-tagged MOF by SPR analysis
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.51, ALogP 4.64, HBA 4, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1
InChIKey: CJVNIQLAVPEOHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 418.81, ALogP 4.65, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: LJMKEQPXWSLCCD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.5, ALogP 5.13, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCNC(=O)C3)n2c1)S(C)(=O)=O
InChIKey: VRZIKDLNPBCMBQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 482.39, ALogP 2.64, HBA 6, HBD 1, PSA 87.02, QED 0.6
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1
InChIKey: COTUZGGMKWNIDS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 441.92, ALogP 4.13, HBA 5, HBD 1, PSA 73.43, QED 0.52
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCCC1
InChIKey: QBJQVDXAPVHVLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.42, ALogP 2.05, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): CC(CC(=O)O)CC(=O)n1c(CCCCc2ccccc2)cc2ccc(Cl)cc21
InChIKey: GULSVZFBPMJAFN-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.93, ALogP 6, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(F)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: WTRKMRFHRMFCOI-KKSFZXQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.47, ALogP 2.95, HBA 6, HBD 2, PSA 85.21, QED 0.63
Compound (SMILES): COc1ncc(-c2ccncc2)cc1N
InChIKey: SEBMZUMTPNGZEV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 201.23, ALogP 1.73, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CC(C)N1CCN(CCCCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1
InChIKey: QEPCDXYTZYXFBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.67, ALogP 3.79, HBA 7, HBD 1, PSA 79.18, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccc(Cl)cc1
InChIKey: ZLSJGFKBZXVZAJ-PTNGSMBKSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.68, ALogP 1.18, HBA 5, HBD 2, PSA 87.45, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H](OCc1ccccc1)CO2
InChIKey: KXTHSPOEEHVITP-GOSISDBHSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.51, ALogP 2.94, HBA 6, HBD 0, PSA 74.3, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc(CCCCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: UWASWDWPVNUBGD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 410.92, ALogP 3.01, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)cc1Cl
InChIKey: AVLHVOUVUNJDDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): Cc1cc(C)[n+](-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WGNRJRHZOFAVSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.37, ALogP 1.15, HBA 5, HBD 2, PSA 127.41, QED 0.49
Compound (SMILES): Cl.O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4)SC3)cc2[nH]1
InChIKey: BBWMXAQKXDLCRZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.41, ALogP 2.45, HBA 5, HBD 3, PSA 85.4, QED 0.69
Compound (SMILES): FC(F)c1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: VPZNRBLRTQODKB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 474.45, ALogP 5.85, HBA 6, HBD 2, PSA 75.62, QED 0.51