lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4C(C)C)cc(Cl)cc32)cc(C)c1F
InChIKey: FEUPDJMTMVMQOH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.05, ALogP 6.69, HBA 4, HBD 1, PSA 33.09, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1O
InChIKey: JCELEMZBUWHYOM-XYOKQWHBSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.36, ALogP 4.07, HBA 5, HBD 1, PSA 66.14, QED 0.74
Compound (SMILES): CCc1ccc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc12
InChIKey: LDVUEFAKDIGXQX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 404.51, ALogP 3.92, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CC(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)c1ccc(N(C)C)cc1
InChIKey: HADHHNDMEQNPDU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.44, ALogP 3.88, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5(CN6CCOCC6)CC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: HFVOEFYJIKCNMF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 864.45, ALogP 6.81, HBA 10, HBD 2, PSA 128.36, QED 0.2
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: WOEGHYZTQQVUIG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.63, ALogP 3.27, HBA 9, HBD 1, PSA 74.58, QED 0.58
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: BHRKGYUZWSOCAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 560.7, ALogP 6.11, HBA 6, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CCCCc1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: CPVKDGDXLROZPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.52, ALogP 6.54, HBA 3, HBD 0, PSA 26.53, QED 0.36
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: CWDWSRXDUHDCRF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.5, ALogP 2.73, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): CCOCc1ccc(CNC(=O)c2sc(C)c3c2C[C@H]2[C@@H]3C2(C)C)cc1
InChIKey: JXXHRRXILZJBQG-HKUYNNGSSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.53, ALogP 4.82, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccco3)ccc12
InChIKey: GQUWVYAQVDIHBK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 299.28, ALogP 3.14, HBA 3, HBD 3, PSA 103.53, QED 0.67
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(C(F)(F)F)cc4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(C(F)(F)F)cc4)cc23)cc1
InChIKey: KEAKFQPSPBTACW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 858.89, ALogP 9.44, HBA 4, HBD 8, PSA 137.9, QED 0.05
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2CC1NC(=O)C#CC
InChIKey: IKIIYQAGWPMYCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.49, ALogP 4.01, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O
InChIKey: KBHLNNQHHPFDSG-YIBWVLRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma in human BMMSC cells assessed as induction of adiponectin production in presence of IDX adipogenic induction medium and measured on day 5 by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.48, ALogP 4.92, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2
InChIKey: CNMKKLGKUOVNHL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.5, ALogP 4.48, HBA 5, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): O=C(COC(=O)Cc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: DZXHMPYBSWCNLC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.38, ALogP 4.23, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: IVZNWJUHDBLKKT-MOMDTQCHSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 563.66, ALogP 5.95, HBA 8, HBD 4, PSA 135.52, QED 0.17
Compound (SMILES): Cc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3
InChIKey: RHRREOBZRURQPS-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.35, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): COc1c(C(=O)Cc2ccccc2F)ccc2c1C=CC(C)(C)O2
InChIKey: UHVWQSXXOAYCKO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.37, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CCN)cn2C
InChIKey: OTEBNZFSZYXZFI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 204.27, ALogP 1.69, HBA 3, HBD 1, PSA 40.18, QED 0.83
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(F)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: CVNBYIFRUAIUIH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 428.48, ALogP 3.01, HBA 4, HBD 0, PSA 56.75, QED 0.75
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: CJODDVNCVVQEBF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.57, ALogP 3.93, HBA 7, HBD 0, PSA 66.63, QED 0.42
Compound (SMILES): COc1cc(-c2nnc(-c3cc(C(C)C)c4c(C)nn(C)c4n3)[nH]2)cc(Cl)n1
InChIKey: QDYUYPOIRUOBSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.87, ALogP 3.91, HBA 7, HBD 1, PSA 94.4, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3ncn4C)[C@@H](C)C2)c(C)c1
InChIKey: QAXQFNIWNCSDTD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.48, ALogP 2.01, HBA 8, HBD 2, PSA 114.43, QED 0.68
Compound (SMILES): COc1cc2ncn(CCC(=O)O)c(=O)c2cc1OC
InChIKey: YNJIHAACNFPELO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 278.26, ALogP 0.89, HBA 6, HBD 1, PSA 90.65, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: DHEIFLNTYDIUHL-VHEBQXMUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 637.83, ALogP 7.23, HBA 8, HBD 2, PSA 107.49, QED 0.1
Compound (SMILES): O=C(O)CNC(=O)CNC(=O)CNC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: NBLJTDSIKBMXTM-NDEPHWFRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 719.69, ALogP 3.03, HBA 8, HBD 4, PSA 151.39, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: GYUBFPFWHQQLPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 481.61, ALogP 4.26, HBA 9, HBD 2, PSA 85.34, QED 0.42
Compound (SMILES): Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: UAGJMPSKAHFKDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.86, ALogP 5.83, HBA 10, HBD 3, PSA 144.27, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccc(C)c2)C(=O)C3)c1
InChIKey: QRHIIIKMYDTQEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.01352 nM (pChEMBL 10.869999885559082)
Descriptors: MW 398.46, ALogP 4.28, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): C[C@@H](Cc1cc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIKey: SXPQJLVZJSKJEA-VIFPVBQESA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A expressed in baculovirus infected in Sf9 insect cells using [8-3H]guanosine 3',5'-cyclic phosphate as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 355.75, ALogP 4.11, HBA 3, HBD 1, PSA 50.68, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccccc3Cl)CC1)C2
InChIKey: MURZWGBCAWAQPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)N1CC(O)C1
InChIKey: SVUOYTIFRCILRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 588.52, ALogP 3.4, HBA 6, HBD 2, PSA 98.15, QED 0.52
Compound (SMILES): OCc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: UVLCRTIAHMWRGK-MCIONIFRSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured after 20 mins by visible absorption spectroscopic method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.32, ALogP -0.87, HBA 7, HBD 4, PSA 103.43, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\Oc2c(F)cccc2F)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: LLXNGJLHEHCSTQ-GOSISDBHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 586.98, ALogP 3.95, HBA 6, HBD 3, PSA 129.56, QED 0.32
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(O)CC2)c1
InChIKey: AAVPGVSFLMXULK-IBGZPJMESA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 533.7, ALogP 3.94, HBA 9, HBD 2, PSA 98.89, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: FPZHKUJVULNIRM-VETPPHEUSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1080.34
Compound (SMILES): CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O)C(=O)NO
InChIKey: FIVIXKOBUJPPEI-AVGNSLFASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.36, ALogP 0.46, HBA 5, HBD 5, PSA 135.96, QED 0.34
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)c(F)c1
InChIKey: PYJYVJYXEJDCIW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 477.79, ALogP 6.16, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(c2nc(N)nc3scnc23)CC1
InChIKey: NLTFWQLJQFCXHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 369.45, ALogP 2.33, HBA 7, HBD 2, PSA 100.27, QED 0.72
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)nc2ccc(Br)cn12
InChIKey: HDONDFSDNAMWJF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 209.27 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.45, ALogP 6.04, HBA 6, HBD 1, PSA 75.94, QED 0.23
Compound (SMILES): O=C(C[Se]c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WKOIAZMVZIDTSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.36
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIKey: CUSZNJXKWWXPAI-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.56, ALogP 7.03, HBA 5, HBD 1, PSA 63.69, QED 0.24
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3F)c3nc[nH]c3n2)n1
InChIKey: VTTVMOPKTBXKIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 321.32, ALogP 3, HBA 6, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2C)C1
InChIKey: VUXYFAIWNRYREO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.59, ALogP 2.21, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: JBVMBAOZYQMABT-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 432.55, ALogP 3.73, HBA 7, HBD 1, PSA 75.42, QED 0.5
Compound (SMILES): COCCNC(=O)CNC(=O)c1ccc(-c2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc1
InChIKey: DBHFVQGNVFHCEF-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 586.73, ALogP 4.71, HBA 6, HBD 2, PSA 109.33, QED 0.24
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: XKBFUNLWFAZWLV-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 618.78, ALogP 6.19, HBA 6, HBD 2, PSA 98.82, QED 0.11
Compound (SMILES): O=C(CCCCN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: RREMAKLSNSMREF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.42, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VIRBPQIAVNKZST-LZYCIGLVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2296.53
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: XOEJGAGLGMRRHY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.49, ALogP 4.41, HBA 4, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: CQRYWERSRKWMMT-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.5, ALogP 4.29, HBA 6, HBD 0, PSA 81.5, QED 0.46
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc(O)cc1
InChIKey: JIDIUFAYOFZXKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 59.45 nM (pChEMBL 7.230000019073486)
Descriptors: MW 606.68, ALogP 3.07, HBA 8, HBD 2, PSA 149.36, QED 0.31
Compound (SMILES): O=C1CN(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
InChIKey: YZMTYGHVUXBTJU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.98, ALogP 5.3, HBA 4, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1[N+](=O)[O-])n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: MFGCQLVIQBCFAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.45, ALogP 2.87, HBA 8, HBD 1, PSA 126.05, QED 0.33
Compound (SMILES): COC(=O)c1cc(NC(=S)Nc2ccc3[nH]ccc3c2)ccc1O
InChIKey: MABAKNKMILFUCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP 3.47, HBA 4, HBD 4, PSA 86.38, QED 0.33
Compound (SMILES): COC(=O)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: DYCDITXSJPTAII-PXLXIMEGSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 376.2, ALogP 3.95, HBA 6, HBD 1, PSA 91.55, QED 0.37
Compound (SMILES): c1cnc2c(c1)CCCC2N(Cc1ccncn1)N1CCNCC1
InChIKey: ILURUIIQIAMAGZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.43, ALogP 1.57, HBA 6, HBD 1, PSA 57.18, QED 0.92
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(=O)N(C)C
InChIKey: HPGVIFCARYHVKJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.58, ALogP 2.82, HBA 6, HBD 2, PSA 80.65, QED 0.42
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(Cc2ccccc2)CC1
InChIKey: LQEWTPBAPNADAY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 522.72, ALogP 3.77, HBA 7, HBD 2, PSA 66.82, QED 0.28
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(F)cc3F)s2)cc1
InChIKey: MIBKQEFORQIZGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.38, ALogP 2.78, HBA 7, HBD 3, PSA 130.51, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(-c2ccccc2)c1Br
InChIKey: XMZJJODAMHUESJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 548.33, ALogP 6.31, HBA 4, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): COC(=O)C[C@@H]1C[C@@]2(O)C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C(=O)[C@]2(O)[C@@H](C)O1
InChIKey: GAVNVFNXYZXONL-XARPAGAKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.54, ALogP 0.11, HBA 11, HBD 4, PSA 163.06, QED 0.41
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: HNMMWAAAODRLHV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O)c1
InChIKey: LWAKAHVTROSPCV-BSNUEQINSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1234.6
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cccc(C4CCCCC4)c3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: DESYQGCLCRHGDH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.05, ALogP 8.11, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2s1
InChIKey: MJTLJJCWNDNHMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 404.44, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(C)cc2C)CC1.Cl
InChIKey: KLUFPWHPNQQEIE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.49, ALogP 3.9, HBA 4, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): CCc1ccc(-c2nc(C(=O)NNC(=O)c3ccccn3)cs2)cc1
InChIKey: NWEQKPGYPSXMMQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.42, ALogP 2.84, HBA 5, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1cc(C)c(Nc2cnc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIKey: ARARBJRSGWUDFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.42, ALogP 5.27, HBA 6, HBD 2, PSA 103.88, QED 0.47
Compound (SMILES): Cc1cc2c(o1)c(C(=O)Nc1ccc(C(F)(F)F)cc1)cc1nc(Nc3c(Cl)cccc3Cl)[nH]c12
InChIKey: ZWQIHNOSBVKZEW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 519.31, ALogP 7.94, HBA 4, HBD 3, PSA 82.95, QED 0.23
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccc(Br)cc1
InChIKey: BGWLQKKWIAVXDA-IUYLSVMLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 223.13 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.27, ALogP 3.71, HBA 3, HBD 2, PSA 53.49, QED 0.55
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: DYQPKOGFUIEBMS-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1)N1CCOCC1
InChIKey: FXUCGEVPOQUSIH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 400.44, ALogP 3.24, HBA 6, HBD 1, PSA 79.96, QED 0.57
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCOCC4)cc(Cl)cc32)cc(C)c1F
InChIKey: OJGDDZMJSLZWKW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.98, ALogP 3.74, HBA 6, HBD 1, PSA 45.56, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IMHRKTSTOJYVSH-UBLLTGQXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 866, ALogP -0.69, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc(O)cc4)ccc3o2)cc1OC
InChIKey: GYJUDGZQXXNWPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 58240 nM (pChEMBL 4.239999771118164)
Descriptors: MW 390.4, ALogP 4.47, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: HMDPWEPMYLOZBE-ZLFVCLNVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.52, ALogP 4.66, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): OCC1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: AAWFJIFGZYOQMC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.51, ALogP 3.93, HBA 8, HBD 3, PSA 107.78, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: JEJHTOLHMDLNMD-UFWKXQSMSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 833.08, ALogP 0.82, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): N=c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2[nH]c(=S)sc2n1
InChIKey: JJVCHIQEDGQONW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 1.32, HBA 8, HBD 4, PSA 129.13, QED 0.53
Compound (SMILES): Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: BGCBAVYVPIXMRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.83, ALogP 3.18, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3ncc(S(=O)(=O)NCC4CCCO4)n3n2)cc1
InChIKey: ICPHIBHDEBQVIW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.45, ALogP 1.86, HBA 7, HBD 1, PSA 94.82, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZOMIAAFUFNLRMF-MEVDHSCASA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): O=C(CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: QAVASOZPEDBEIQ-PMFFMQSYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 711.71, ALogP 2.15, HBA 10, HBD 6, PSA 157.04, QED 0.15
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(C)c3)c2cc1C
InChIKey: FFLMWSQUXZITOI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.46, ALogP 3.56, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CCCCCC(C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: WSOCKOXJPAJUMP-UXKPEMIOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.58, ALogP 4.03, HBA 7, HBD 2, PSA 99.96, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCC(N4CCOCC4)CC3)c2)cc2c1OCC2)C(=O)O
InChIKey: ADXQQIWEEBIHMW-LJAQVGFWSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 739.92, ALogP 2.89, HBA 10, HBD 6, PSA 199.41, QED 0.08
Compound (SMILES): O=C1OCCC/C1=C\Nc1ccccc1
InChIKey: OFOTXGOGHOCRQE-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 2.32, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cnccc34)c12
InChIKey: SSNBPEAGTWHUEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3cccn4c(Cl)c(C(C)C)nc34)C2C1
InChIKey: AAGTZMYSPQTKRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.94, ALogP 3.06, HBA 5, HBD 1, PSA 58.87, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)/C=C/C(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: HZWNTEIKOIMAGC-VQKOGROQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 488.56
Compound (SMILES): C[C@]12CC[C@H](O)CC1=C(C#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: XMYHDPOWFDNIDA-SQRYLOHGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.53, ALogP 5.29, HBA 3, HBD 1, PSA 56.91, QED 0.73
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)C(c2ccccc2)S1
InChIKey: BDLSNMGOWYNTSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 335.43, ALogP 3.96, HBA 4, HBD 2, PSA 61.27, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(O)(c2ccc3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)c2cncn2C)s1
InChIKey: VTSNYXYWLKCWRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.44, ALogP 6.3, HBA 6, HBD 1, PSA 63.83, QED 0.3