lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: CAVQBTOEUUJVEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 185.63 nM (pChEMBL 6.730000019073486)
Descriptors: MW 639.17, ALogP 6.33, HBA 6, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): Nc1ccc2[nH]c(=S)oc2c1
InChIKey: SARIJQZTDPNQMQ-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 166.2, ALogP 2.07, HBA 3, HBD 2, PSA 54.95, QED 0.47
Compound (SMILES): O=C(O)c1cccc(COc2cccc3c2CCCC3=O)c1
InChIKey: VIWPSCUVFHDNCR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.32, ALogP 3.48, HBA 3, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(CCCO)CC5)ccc4c3)c2c1
InChIKey: VJYNYQLZSFUBEU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 493.61, ALogP 4.05, HBA 6, HBD 2, PSA 92.49, QED 0.38
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Br)cc3)cccc21
InChIKey: VJFOZUQYQPJWCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.33, ALogP 4.95, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(Cc3nc(C[C@H](O)c4ccc5c(c4)OCO5)no3)c(=O)c12
InChIKey: JGFBRLGZGJYISU-NSHDSACASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 455.45, ALogP 1.3, HBA 11, HBD 2, PSA 155.59, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)n1
InChIKey: VFXZUMKQCVPUBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.47, ALogP 0.66, HBA 9, HBD 3, PSA 148.91, QED 0.54
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F
InChIKey: STBKQHPFABRPSI-NVMNQCDNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 367.12, ALogP 2.91, HBA 5, HBD 1, PSA 67.76, QED 0.38
Compound (SMILES): CCOc1nc(Cl)cc2nc(NCc3cc(C)c(-c4cn(C)nc4C)cn3)[nH]c12
InChIKey: NMQDOCXFDSUOAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.9, ALogP 4.03, HBA 7, HBD 2, PSA 93.54, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4ncc[nH]4)c3)cc2C(F)(F)F)CC1
InChIKey: XUBKCETYEZUEFN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 5779 nM (pChEMBL 5.239999771118164)
Descriptors: MW 514.55, ALogP 4.38, HBA 5, HBD 3, PSA 93.36, QED 0.44
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(N4CCCCC4)cc3)ccc2[nH]1
InChIKey: CXVWDWJJGUOPAU-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 416.57, ALogP 4.55, HBA 3, HBD 3, PSA 60.16, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)[C@](C)(O)c2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: DZDRNVJHVMKPKJ-RUZDIDTESA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.52, ALogP 3.62, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): CCOC(CCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl)OCC
InChIKey: MOQJVBRGSNZSKG-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 689.71, ALogP 7.28, HBA 10, HBD 1, PSA 113.16, QED 0.06
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(C(N)=O)s4)cnc3c2)cn1
InChIKey: DYPBJWHZPHHJCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 323.38, ALogP 2.56, HBA 6, HBD 1, PSA 78.21, QED 0.63
Compound (SMILES): Cn1nccc1-c1ccc(CN(C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)C2CC2)cc1
InChIKey: RJTZOGJDPCNKBW-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: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.64, ALogP 4.74, HBA 6, HBD 1, PSA 87.9, QED 0.44
Compound (SMILES): CN(C)Cc1cccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)c1
InChIKey: FRRHNIMFMADSHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.5, ALogP 3.53, HBA 4, HBD 1, PSA 62.46, QED 0.7
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: GKAVUAJEZWYTNG-NDEPHWFRSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 660.53, ALogP 7.98, HBA 4, HBD 2, PSA 76.66, QED 0.14
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: XPTRUKDINFDGKW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.22, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCO)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: IATOIVZCJQOKPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.47, ALogP 5.04, HBA 7, HBD 2, PSA 108.86, QED 0.39
Compound (SMILES): CC(C)Nc1ccc2c(-c3cnn(C)c3)n[nH]c2c1
InChIKey: YSEZXJYIVBNFOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 255.32, ALogP 2.78, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2c(C(F)(F)F)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: FTJPZMIPDWESGB-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.34, ALogP 5.42, HBA 3, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): Cc1cc(-c2ccccc2)nn1S(=O)(=O)Oc1ccccc1C(F)(F)F
InChIKey: ZBVAWDCBCZGWCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.36, ALogP 4.05, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCC2
InChIKey: ARFZFUIVPQFKPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.03, ALogP 3.83, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: KKLHCMCSZHFUHY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 393.45, ALogP 2, HBA 8, HBD 0, PSA 98.92, QED 0.65
Compound (SMILES): Cc1cc(C#N)ccc1OCc1cccc(C(=O)O)c1
InChIKey: RLTAHZCGVPVIBP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 267.28, ALogP 3.14, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)nc1F
InChIKey: KRYLEJUDCUYCCC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.84, ALogP 3.93, HBA 4, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: XYBCHHOMYORUSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 30960 nM (pChEMBL 4.510000228881836)
Descriptors: MW 369.47, ALogP 5.19, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): CC(C)c1ccc(CN(C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)C(C)C)cc1
InChIKey: CGSSYWLUTXVETH-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: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 480.65, ALogP 5.71, HBA 4, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: WROQPSKLDRGJBM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 399.38, ALogP 4.25, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(F)c(F)c3)ncc21
InChIKey: FUIZWIAJWSFYME-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 7343.5 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.41, ALogP 5.23, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)CCc2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HXXSZHHQUWRWNJ-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.62, ALogP 4.47, HBA 4, HBD 3, PSA 110.52, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@@H](O)CO)nc1-c1cnn(C(C)C)c1
InChIKey: JBSDWBSLPALKIH-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 21.17 nM (pChEMBL 7.670000076293945)
Descriptors: MW 422.49, ALogP 2.22, HBA 8, HBD 3, PSA 116.4, QED 0.56
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JNNOQIIIKZZGMK-ACHIHNKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: JDLZGHWVDQXSPU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 339.35, ALogP 1.77, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(C)(=O)=O)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: DNFRUIKOBBDOFM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.98, ALogP 3.1, HBA 8, HBD 1, PSA 103.18, QED 0.43
Compound (SMILES): NCCNc1nc(OCC2CCNCC2)cnc1-c1ccc(CN)cc1
InChIKey: IHVVNLCEOMVQPL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 356.47, ALogP 1.35, HBA 7, HBD 4, PSA 111.11, QED 0.56
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1sc(cc1C)-c1ncnc3cc-2sc13
InChIKey: ZVYHTUONIJHJLH-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 ADP-Glo assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): Fc1cc(F)cc(Nc2nsc3ccccc23)c1
InChIKey: ICBJPVKMRYDPPP-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 262.28, ALogP 4.32, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)ccc1F
InChIKey: AIKCQFMJSYFBIK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.41, ALogP 4.19, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): Cc1c(NC(=O)CCNC2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: QNUXENPCOUONPJ-BOPFTXTBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 396.47, ALogP 3.82, HBA 3, HBD 4, PSA 86.02, QED 0.56
Compound (SMILES): COc1ccc(O)c(CNc2ccc3nc(C)c4nnc(-c5ccccc5Cl)n4c3c2)c1
InChIKey: KAZRRSWUAATDBA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.91, ALogP 5.23, HBA 7, HBD 2, PSA 84.57, QED 0.38
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cc(F)cc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: DNHONPYJPUPDJP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.44, ALogP 7.99, HBA 5, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4cccc5oc6ccccc6c45)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: PUPPSOPBXBIBRZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 593.71, ALogP 5.64, HBA 9, HBD 2, PSA 124.33, QED 0.19
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2ccc(OC)nc2)c1
InChIKey: ZSNSQODTMCIXNY-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 24890 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 2.73, HBA 7, HBD 0, PSA 79.13, QED 0.67
Compound (SMILES): CC(C)(Oc1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: NDAAGSVHNVCGCS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.42, ALogP 4.97, HBA 4, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3cnccc3/C=C/C(=O)N3CCOCC3)ccc21
InChIKey: SELNXMLHVWNBJQ-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 347.42, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13
InChIKey: RGWODBWXNYIQTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 522.59, ALogP 5.02, HBA 6, HBD 2, PSA 110.28, QED 0.32
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@H](Oc3ccnc4cc(F)ccc34)C[C@@H]21
InChIKey: RYIUAQGKTYXNMD-NQFLRFLZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.93, ALogP 5.64, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)c(F)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WMWICAXZEKCUFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.49, ALogP 5.39, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12
InChIKey: OJFOWKCXUALRQN-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): COc1cc(-c2cc3c(cc2Cl)[nH]c(=O)n2nc(C)nc32)ccc1NS(C)(=O)=O
InChIKey: MQLHNWOAGRKZEE-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 433.88, ALogP 2.58, HBA 7, HBD 2, PSA 118.45, QED 0.51
Compound (SMILES): C=CCn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: CNCARDFKOBXULC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 31050 nM (pChEMBL 4.510000228881836)
Descriptors: MW 422.56, ALogP 4.4, HBA 7, HBD 2, PSA 98.72, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)N(Cc3ccc(C(=O)NO)cc3)C(=O)C2Cc2ccccc2)cc1
InChIKey: UIGLLWANMNVZAY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 485.58, ALogP 4.68, HBA 4, HBD 2, PSA 89.95, QED 0.29
Compound (SMILES): COCCOc1cc2ncnc(Sc3nc[nH]n3)c2cc1OCCOC
InChIKey: HQODWLCNCDNJDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.43, ALogP 1.95, HBA 9, HBD 1, PSA 104.27, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CLJQOLGEHRHPMG-YKXHUFBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 704.88, ALogP 1.52, HBA 9, HBD 8, PSA 227.87, QED 0.07
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2F)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: VTEIODMPHHRAIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.35, ALogP 3.08, HBA 4, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): COC(=O)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIKey: XCWZEYZBAGSOOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.55, ALogP 3.51, HBA 9, HBD 0, PSA 109.61, QED 0.5
Compound (SMILES): COc1ccc([C@H]2OC(=O)N[C@@H]2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: ZJOAKCGQYZEHJL-AKZCCGJFSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 688.54, ALogP 8.98, HBA 5, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1ccn2COCC[Si](C)(C)C
InChIKey: MNJKQTWBHFBSCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.66
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: ZCZLQDQOPOVWHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.46, ALogP 3.18, HBA 4, HBD 1, PSA 76.44, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1Oc1c(Cl)cccc1Cl)NO
InChIKey: HFIJSVHGZTZLHT-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 324.16, ALogP 4.3, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(F)cc1Cl
InChIKey: AMEIUTXCDSLHRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.37, ALogP 6.04, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H]3C[C@@H](N=C=S)C3)nc2)cc1
InChIKey: YKOLLURPZYKVQY-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.48, ALogP 2.67, HBA 6, HBD 1, PSA 80.65, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3[nH]cnc3c2)cnc1Cl)c1ccccc1
InChIKey: UCAFLOPMMXMMFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCCCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: AIUWMLSHQNDKMG-RPIXCULZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 525.77, ALogP 6.91, HBA 5, HBD 3, PSA 73.16, QED 0.24
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: LCMDYXPLHXUXLV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.63, ALogP 3.74, HBA 8, HBD 2, PSA 111.19, QED 0.3
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1)Cc1ccccc1N(C)C
InChIKey: ISBBVWCEVSGIHB-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCCc1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: VVLFGUGMOCIKLV-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 5.07, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): CCCC[C@@H]1N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)[C@@H]2CCCN12
InChIKey: XAJAOOPENTZJHO-VXKWHMMOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 1, PSA 78.01, QED 0.63
Compound (SMILES): CNC1CN(C(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)ncn2)C1
InChIKey: BOTRGRDIRVJRGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 588.6, ALogP 2.99, HBA 10, HBD 3, PSA 152.48, QED 0.28
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2scnc2c1
InChIKey: BPFSDKFZMHFKFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.77, ALogP 3.3, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(B(O)O)cc1)C(=O)c1sc(Nc2ccc(OC)cc2)nc1N(C)C
InChIKey: NIVREIZIZAXDOL-RGEXLXHISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 495.37
Compound (SMILES): Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: LHVOCOLJHWPKEJ-OWRLQCHVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.42, ALogP 3.52, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(OC)c2ccccc2)n1
InChIKey: XRABYUHHDSKQAA-CJRSANABSA-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 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 381.43, ALogP 1.55, HBA 5, HBD 2, PSA 89.55, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc1
InChIKey: PQQKPIHPACVDAL-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.71, ALogP 3.53, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): COC(=O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)n1
InChIKey: YKJQYVQDYOZPFH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.7, ALogP 4.12, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): O=C(O)c1ccc2oc3c(Cl)cccc3c(=O)c2c1
InChIKey: GBIJPYRPXYHNSM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): O=C1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: HRUZTTQLYHLVGN-ONEGZZNKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 576.7, ALogP 4.64, HBA 10, HBD 2, PSA 128.22, QED 0.29
Compound (SMILES): CCc1ccc2c(c1)C(C1=CCN(C)CC1)=Nc1cc(C)ccc1N2
InChIKey: IWMPNKVRIUOVNY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human D1 receptor expressed in CHO cells assessed as inhibition of dopamine-induced calcium accumulation
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.46, ALogP 5, HBA 3, HBD 1, PSA 27.63, QED 0.84
Compound (SMILES): O=C(O)C1CCCN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: NWGXQTLWPOVRGM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.03, ALogP 6.18, HBA 7, HBD 2, PSA 83.92, QED 0.31
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccncc4)c(=O)oc3c2)CCCCC1
InChIKey: PRTBXQJUAQFMRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 6.18, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1
InChIKey: VMCGFFTVCVDBNN-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.4, ALogP 3.42, HBA 4, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=S)n(C)c2c1
InChIKey: SQRGFYICVOFXMK-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 149000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 221.28, ALogP 2.19, HBA 3, HBD 2, PSA 49.82, QED 0.73
Compound (SMILES): N=C(N)NCc1cc(I)c(OCCOCCOCCOCCOCCOCCOCCn2nncc2COc2c(I)cc(Oc3c(I)cc(CC(=O)O)cc3I)cc2I)c(I)c1
InChIKey: PDZBKVNASRLHEK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1536.25
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1
InChIKey: AMDZNENPETWKSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 501.63, ALogP 5.49, HBA 5, HBD 1, PSA 68.06, QED 0.3
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(-c3c[nH]c4cc(C(F)(F)F)ccc34)c2C)no1
InChIKey: KJKYDILZECXCBA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.4, ALogP 5.28, HBA 3, HBD 3, PSA 86.71, QED 0.42
Compound (SMILES): CNCCC(Oc1ccc(I)cc1)c1ccccc1
InChIKey: BAEJWAJUFOTUFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.23, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): C=CC(=O)N1CC2(CC(c3nc(-c4ccc(C(=O)Nc5cc(CC)ccn5)cc4)c(C(N)=O)n3N)C2)C1
InChIKey: JTQQJHUUBTTXQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 499.58, ALogP 2.46, HBA 7, HBD 3, PSA 149.23, QED 0.34
Compound (SMILES): COc1cc(F)cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)c1
InChIKey: SIOLVTRLSLEWHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 377.42, ALogP 3.61, HBA 4, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3cccs3)c2C1=O
InChIKey: HHGYOMVRBLMTRH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 369.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 544.63, ALogP 3.38, HBA 7, HBD 2, PSA 111.81, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C(=O)c1nccs1)CC2
InChIKey: MABMKKXEACIJJC-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 4.62, HBA 5, HBD 1, PSA 67.45, QED 0.5
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2cccnc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: YWJYYQOJGKUZDS-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.35, ALogP 1.12, HBA 5, HBD 3, PSA 116.75, QED 0.5