lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1[C@@H]2C[C@@H](n3cnc4ccc(C#N)cc43)C[C@@H]21
InChIKey: NQFKEQHUCSROAN-XQWURTRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.49, ALogP 4.19, HBA 5, HBD 1, PSA 94.5, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1.Cl
InChIKey: WZESPRLFSCZTLW-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.36, ALogP 3.23, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): COC(=O)[C@H]1O[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XOHLGZUPZMCUKF-XPORZQOISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.37, ALogP -2.96, HBA 9, HBD 5, PSA 185.48, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IQFICBZVZQIWHF-IIXVWDPGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 874.06, ALogP -0.61, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C)s1
InChIKey: ZIUVOODMQVKJEA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.52, ALogP 3.84, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: NFXIWZBRMBJQQA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.76, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): O=[N+]([O-])c1c(-c2c[nH]c3ccccc23)ccc2nn[nH]c12
InChIKey: VTPSKTIVVWZZET-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 279.26, ALogP 3.01, HBA 4, HBD 2, PSA 100.5, QED 0.43
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: GIWMBCHTAJIGDG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.82, ALogP 5.02, HBA 3, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1Cl
InChIKey: SJEVLHTYUBABDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.26, ALogP 4.46, HBA 4, HBD 1, PSA 70.69, QED 0.7
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: XLKGFYZOEWCEPU-ZDLGFXPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 335.36, ALogP 1.63, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): CCOc1cc2c(c(-c3cnc(OC)c(NS(C)(=O)=O)c3)c1)CNC2=O
InChIKey: SONHIABGWPLHCC-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) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.42, ALogP 1.77, HBA 6, HBD 2, PSA 106.62, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-GVXSCFBNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(N)=O)cc3s2)c(Cl)c1Cl
InChIKey: UMVFQZONUAUFGC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 369.23, ALogP 3.59, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: XMEXMBWRTDMDET-ARLJFZIGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.35, ALogP 4.64, HBA 6, HBD 2, PSA 72.84, QED 0.51
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2F)nc(-c2cn(C)nn2)c1
InChIKey: LVSFZDMQQPFAGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: OKWOHBDXQYLBAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 423.49, ALogP 2.09, HBA 4, HBD 1, PSA 100.78, QED 0.7
Compound (SMILES): CCn1c(SCCCCCC(=O)NO)nnc1-c1ccncc1
InChIKey: BRGWEAFTUHCIBF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 28930 nM (pChEMBL 4.539999961853027)
Descriptors: MW 335.43, ALogP 2.52, HBA 7, HBD 2, PSA 92.93, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
InChIKey: WFFRALIRWDMZPW-MPJYBERFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 500.6, ALogP 4.83, HBA 9, HBD 1, PSA 104.02, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: DVDHVJSLAFMJMF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 518.68, ALogP 6.06, HBA 5, HBD 1, PSA 70.08, QED 0.37
Compound (SMILES): CCNC(=O)c1ccc(OCc2ncccn2)c(-c2cn(C)nn2)c1
InChIKey: YACUGZNGHPKJSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.37, ALogP 1.6, HBA 7, HBD 1, PSA 94.82, QED 0.73
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2)ncn1
InChIKey: VFTOJSGZOBTVNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.35, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: GNNZXNGIADKZAV-MZMRVWRASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 609.95, ALogP 5.52, HBA 4, HBD 4, PSA 92.92, QED 0.25
Compound (SMILES): C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: NMAUQRZMJYEOQL-BGCNNDQISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 216.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 705.88, ALogP 3.46, HBA 8, HBD 5, PSA 177.92, QED 0.17
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CCN3CCNCC3)c[nH]c2c1
InChIKey: SYUKRGUWSXQFQM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.44, ALogP 2.48, HBA 5, HBD 2, PSA 61.77, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1
InChIKey: OIOPHIFJQXHPAF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.52, ALogP 3.72, HBA 7, HBD 0, PSA 83.31, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccc(Cl)cc3)cccc21
InChIKey: VTDZXMJYBRQYER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.02, ALogP 4.29, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: UQZPQFKVJWOQTM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.36, ALogP 3.3, HBA 4, HBD 1, PSA 70.69, QED 0.78
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: WKKFHAVPUIRPMU-QOMLESTBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 542.53, ALogP 0.02, HBA 13, HBD 1, PSA 178.03, QED 0.35
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2c(Br)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: HGZRMOUJCJBNDZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.24, ALogP 5.16, HBA 3, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: HQDYRASQFCHOOS-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 487.04, ALogP 5.64, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(O)c2ccccc2)n1
InChIKey: ZLWRGACJVBOQDY-GHJHHLCSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.41, ALogP 0.9, HBA 5, HBD 3, PSA 100.55, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: NMOZQANGITUKCB-SZMVWBNQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.5, ALogP 3.05, HBA 7, HBD 2, PSA 102.16, QED 0.63
Compound (SMILES): CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: CHNBEZLJAQUZEX-AAJGASCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluorescence laser-equipped multimode plate reader
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1045.23
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: TUKUCHCWWBHQIN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.46, ALogP 3.69, HBA 5, HBD 0, PSA 69.93, QED 0.57
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H]2C[C@H]2C)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: PANBREJDABCIHR-HDBZGKQISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C1
InChIKey: ADYXBCCUUZUBGE-SLSDLSHTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: PERHBGAEIXKUSX-FTBISJDPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 553.7, ALogP 3.56, HBA 8, HBD 2, PSA 106.95, QED 0.41
Compound (SMILES): COc1cccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: ZBISKCHFYQWSOC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.02138 nM (pChEMBL 10.670000076293945)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-YCTSGUJVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2oc(COCC3CC3)cc2c1
InChIKey: YWFTZTKXWZNZKH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 415.29, ALogP 5.37, HBA 4, HBD 2, PSA 66.99, QED 0.25
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2)nn1)NO
InChIKey: IYBCSQNVVICLIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 528.39, ALogP 4.99, HBA 8, HBD 3, PSA 117.85, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VWODTBOQFNUCFF-BLLAWTBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 V523I mutant
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 924.4, ALogP 6.61, HBA 14, HBD 2, PSA 188.18, QED 0.08
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3cccnc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: DZWWONYTHLSMAF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 478.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.78, QED 0.53
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NCc2ccc(Cl)cc2)cc1
InChIKey: RYYQCEWBMBDJOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487, ALogP 6.67, HBA 6, HBD 1, PSA 64.59, QED 0.27
Compound (SMILES): Cc1ncc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIKey: HXFYIHVUJKIJBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.51, ALogP 4.96, HBA 6, HBD 2, PSA 105.95, QED 0.41
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2cnc(N3CCN(CC4CC4)CC3)c(C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: KESSZZBYKMGKKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CCCC(C)C
InChIKey: JEHSCZDNNJCDGC-GOGZTAQTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.84, ALogP 5.43, HBA 3, HBD 3, PSA 72.69, QED 0.3
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIKey: MJSMWRLVSUMWSN-ZKYUUJBMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.45, ALogP 4.01, HBA 4, HBD 1, PSA 47.28, QED 0.92
Compound (SMILES): CN(C(=O)c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SESRJRLBHQWLSW-MHZLTWQESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured every 3 mins for 1 hr by flourescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 553.66, ALogP 3.88, HBA 5, HBD 1, PSA 98.23, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCn2c(=O)ccc4cc(ccc42)-c2cnc1o2)CC3
InChIKey: ONEHGRSVCWEICS-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 572.75, ALogP 6.03, HBA 7, HBD 1, PSA 97.44, QED 0.35
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCO)ccc3C)cnc2N)s1
InChIKey: CRRFQVURAQJNGW-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 L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.51, ALogP 1.74, HBA 8, HBD 3, PSA 131.09, QED 0.57
Compound (SMILES): O/N=C(/NCc1ccco1)c1ccc2occc2c1
InChIKey: YKKZFYFLJNXTNY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.26, ALogP 2.95, HBA 4, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: JFYPNKVDMZEUOJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.67, ALogP 4.62, HBA 8, HBD 2, PSA 86.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(C3CCCCC3)c2C1
InChIKey: LCHLIEURXUMFKM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 467.03, ALogP 6.95, HBA 5, HBD 0, PSA 51.96, QED 0.42
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(Cl)cc1
InChIKey: HLUKJXBXVAJVDL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.93, ALogP 2.99, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): CCCCc1cc2c(O)cc(C3(CCCC)CCCCC3)cc2oc1=O
InChIKey: ZSDRKMOWPYPBBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.51, ALogP 6.23, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)s4)cnc3c2)cn1
InChIKey: BCRYWGQAEVAUIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.48, ALogP 2.59, HBA 7, HBD 1, PSA 81.45, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6cccc(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WKMFLLKOZSRSEI-OWDVXBOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 589.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 576.78, ALogP 7.01, HBA 5, HBD 1, PSA 42.96, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21
InChIKey: ZDKFHGLDLBLVNB-MRSOFBGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.36, ALogP 5.75, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](C/C=C\C[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: FKJMMUCCAVJSJW-HKNCNPFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using BFC as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 628.94, ALogP 8.56, HBA 4, HBD 2, PSA 74.6, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4ccc(-c5ccc(F)cc5)s4)n3c2)cn1
InChIKey: JLZJMOGSNGOTPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 5.27, HBA 5, HBD 0, PSA 35.12, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)cc(C(=O)OC)c2)c1=O
InChIKey: KIHKGIDJKYCFHB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: CQFFILOKDRHONU-IFMUVJFISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.68, ALogP 5.29, HBA 8, HBD 2, PSA 86.64, QED 0.31
Compound (SMILES): Fc1ccc2[nH]c3ccncc3c2c1
InChIKey: XDMDASHVJGGFLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 186.19, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RMTFEXADGYFGKN-IHGMTAJESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1591.89
Compound (SMILES): Cc1nc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: TZPONVRYLBDEBM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.51, ALogP 3.44, HBA 7, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC[C@H]2OC[C@H](N)CO2)cc(Cc2ccccc2)n1
InChIKey: KMRAVKISGZIARI-IRJFHVNHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 412.49, ALogP 1.24, HBA 6, HBD 3, PSA 115.57, QED 0.56
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCc3ccc(C(=O)NO)cc3)c2cc1OC
InChIKey: SIEVVDPSPBNVMH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human C-terminal His-tagged HDAC2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.46, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.29
Compound (SMILES): C[C@]1(C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2COCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: CZUKPKWKUGXQAV-HJJDGDTKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 5773 nM (pChEMBL 5.239999771118164)
Descriptors: MW 491.63, ALogP 1.87, HBA 6, HBD 2, PSA 117.34, QED 0.55
Compound (SMILES): Fc1cc(-c2ccc3c(c2)CCO3)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: HFYVNXIFHUNOBW-HDICACEKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K using Z-Phe-Arg-AMC as fluorogenic substrate preincubated for 120 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.43, ALogP 4.58, HBA 4, HBD 0, PSA 30.82, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(COC(=O)CCC(=O)OCCOCCOCCOCCO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UIKUUBFXGRJBJN-GLYFMXDRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells assessed as reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 873.14, ALogP 7.92, HBA 12, HBD 1, PSA 152.6, QED 0.06
Compound (SMILES): Fc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: ZDGXUOBMWOXIHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.33, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(Cl)cc2)cc1
InChIKey: CBQWJVRTMNAWFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 714.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.84, ALogP 4.27, HBA 3, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): Cc1c(F)cc(C(=O)NO)cc1F
InChIKey: RFMSICJJTYCBRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 187.15, ALogP 1.39, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): COc1cccc(-c2n[nH]c3ncc(Nc4cccc(OCc5ccccc5)c4)cc23)c1
InChIKey: ZCKCDSXCMVIXFG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.49, ALogP 5.96, HBA 5, HBD 2, PSA 72.06, QED 0.34
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)c(F)c2)cc(O)c1=O
InChIKey: UGSKTSHAXSPBHX-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89-C using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccctttcgccagctggcgtaatagcgaagaggcccgcac ssDNA as substrate preincubated for 15 mins followed by substrate addition for 1 hr by absorbance based analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 297.67, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C1NCC2C=CC(c3c[nH]c4ccccc34)=CC2N1
InChIKey: SZPOOFWCGRUFTM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.32, ALogP 2.42, HBA 1, HBD 3, PSA 56.92, QED 0.73
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: MVTWMJZSCKPEHW-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 523.48, ALogP 5.67, HBA 4, HBD 2, PSA 83.56, QED 0.31
Compound (SMILES): Cc1nc2c3cc(-c4ccncc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: FVTXWRGKBOWNPA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.76, ALogP 2.9, HBA 5, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: AIQRGPUFSZXKMB-WRCAVZGJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccc(OC)c2)c(-c2cn(C)nn2)c1
InChIKey: IOZIXDWIXFYKMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.42, ALogP 2.82, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(O)c1
InChIKey: JNGJFBKNSICQGV-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.32, ALogP 4.33, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(C5CC5)nc34)cc2F)n1
InChIKey: QWQCLCVJZVSJFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.48, ALogP 4.25, HBA 6, HBD 2, PSA 109.59, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(-c4cc[nH]n4)ccc32)cc1
InChIKey: PNISZNNEPJHZEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 348.41, ALogP 3.15, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C(F)(F)F)C1
InChIKey: OZNXADJRBDPQDC-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 607.61, ALogP 6.7, HBA 6, HBD 2, PSA 103.87, QED 0.24
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(OC(F)(F)F)cc1
InChIKey: JHCLKMYQQVHYLG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.48, ALogP 3.24, HBA 5, HBD 4, PSA 127.65, QED 0.29
Compound (SMILES): Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1cc(F)ccc1Cl
InChIKey: YUDWKEAEZWLVGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.92, ALogP 4.46, HBA 7, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: DENKZAPZMPGKBS-AFLWYUAHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 654.81, ALogP 5.41, HBA 8, HBD 5, PSA 136.15, QED 0.11
Compound (SMILES): CC(C)c1nn(C)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: XISZIZBEIKFINI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.45, ALogP 4.51, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): CCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIKey: RFTOGWFFCBAIPK-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.48, ALogP 2.42, HBA 8, HBD 1, PSA 101.72, QED 0.68
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: QPOOGLDKJWMVCE-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 534.63, ALogP 5.31, HBA 7, HBD 2, PSA 118.58, QED 0.3
Compound (SMILES): CNC(=O)C(C)(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: KIQDMLWNHBGGFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.56, ALogP 3.49, HBA 4, HBD 1, PSA 71.41, QED 0.61