lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DERXRDGTOCBBQJ-BMGWUDNWSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor expressed in human 1321N1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 261.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 725.98, ALogP -0.19, HBA 10, HBD 9, PSA 278.09, QED 0.05
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCBr)cc1OC2(C)C
InChIKey: KTCLPOUSDJTKJF-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 437.37, ALogP 5.22, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: HGMWSDRCFLAMIZ-OPXMRZJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.51, ALogP 3.91, HBA 6, HBD 1, PSA 89.86, QED 0.82
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(S(C)(=O)=O)CC1
InChIKey: QOEPYORBBSKFRD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.45, ALogP 0.62, HBA 11, HBD 1, PSA 147.36, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(F)cc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: FHEUZMYRZFKLGZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.46, ALogP 5.76, HBA 7, HBD 1, PSA 86.48, QED 0.33
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: AVOJSQKILRAHNA-SLEIQBAPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 478.67, ALogP 6.52, HBA 4, HBD 3, PSA 77.76, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ASVPOLVJNKXRRI-NNTZBWPESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1757.08
Compound (SMILES): CN[C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: PUGNZMCPLRURSU-OAHLLOKOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.46, ALogP 3.73, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): Cc1ccc(O)c(-c2ncc(N[C@@H](CO)c3ccccc3)cc2-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: NDGUSFBZIMQWNQ-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 450.54, ALogP 5.76, HBA 5, HBD 4, PSA 94.06, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1
InChIKey: BMEXIUCHJUGPRB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 479.46, ALogP 5.31, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: ZCTOUSIBFSPSOQ-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN([C@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-AFESJLNVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C1CCN(c3c(C#N)cnc4ccc(F)cc34)CC1)C2
InChIKey: LKPXZHBIFKZBSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 444.51, ALogP 4.06, HBA 5, HBD 0, PSA 69.46, QED 0.61
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: SXXLBRMMEANKGC-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 542.66, ALogP 2.29, HBA 6, HBD 2, PSA 125.12, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O
InChIKey: HFYPJMFVLWYWJI-HMMYKYKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 1667.25 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.99, ALogP 3.77, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): Clc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIKey: FJQBSGFTULZRMG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.8, ALogP 3.29, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PSSLEXJITBWQCR-GLYAYLBESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1524.97
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2C=CCC2)c1O
InChIKey: VNVFYEUCFXELFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 358.85, ALogP 3.07, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccc(OCc3ccc(F)cc3F)cc2)nc2ccccc12
InChIKey: JHDBNFXRMWLNDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.35, ALogP 4.45, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): C[C@@H](Oc1cc2sc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: JYVMHTZJJGNUIR-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.84, ALogP 3.73, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1)Cc1coc2ccccc12.Cl
InChIKey: XGCBEVYECMISRX-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 295.36, ALogP 4.72, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc([N+](=O)[O-])c1)CC(C)(C)O2
InChIKey: GZAYOKRLLIKITK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 456.5, ALogP 5.37, HBA 6, HBD 3, PSA 131.83, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: AATTXEUTXWETLT-ZMOGYAJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using BOMR as substrate preincubated for 10 mins followed by substrate/NADP+ addition measured for 1 hr
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 403.87, ALogP 4.45, HBA 5, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2n1C
InChIKey: SYYSMZCCSNLTHZ-NSHDSACASA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: PPiLight Biochemical Assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.38, ALogP 1.55, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCCN1CC2
InChIKey: COMVVKFCZPWGAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme level, the following experiment was performed.In order to measure the inhibitory activity against the ALK, the compounds (2 μl) prepared in Examples 1 to 106 were added to Greiner 96 well round bottom plates, respectively, and the ALK enzyme (1 μl) and biotin-adhered peptide substrate (2 μl) were mixed for 15 minutes, and then, the plates were cultured. An ATP solution (5 μl) was added thereto, and then, a kinase reaction was performed at room temperature for 30 minutes. Streptavidin-adhered XL 665 (5 μl) and europium (Eu3+)-adhered anti-phosphotyrosine antibody (5 μl) dissolved in ethylenediaminetetraacetic acid solution was added to the reaction solution to stop the reaction, and cultured for 1 hour, and analyzed by using homogeneous time-resolved fluorescence (HTRF, Cisbio) The compounds were read in a wavelength range of 615/665 nm using a Wallac Envision 2103 instrument. The IC50 of each of the test compounds subjected to the above experiment was implemented using prism (version 5.01, GraphPad) software.Accordingly, IC50 of each of the compounds that reduce an ALK enzyme activity and a cell activity of L1196M (a non-small cell lung cancer cell including an ALK enzyme) to 50% was calculated, and as a result, it was found that all of the compounds prepared in Examples 1 to 106 according to the present invention had IC50 values of 0.01 μM or less.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 543.09, ALogP 4.31, HBA 9, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CKFHKAAQJAGUBZ-NYHFZMIOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 402.49, ALogP 4.69, HBA 6, HBD 1, PSA 66.38, QED 0.55
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(Oc3ccccn3)C2)[nH]n1
InChIKey: ZYHBEOXHPDWBGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 300.36, ALogP 2.22, HBA 4, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)N(C)C(C)C)ccc3C)cc1CC2
InChIKey: RHTICQPQFPGNQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 2300.8 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.59, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: DAIZESMIDQCQRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged ABL (P118 to S535 residues) expressed in Sf9 cells using abltide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 638.64, ALogP 6.03, HBA 9, HBD 0, PSA 79.62, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WNKWCHDPGJJDPC-RNIAWFEPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): O=C(NCC1CCN(c2nsc(Cc3ccc(F)cc3)n2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: UXENHMYWTQJELH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition measured after 60 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 494.42, ALogP 5.61, HBA 5, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2Cl)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GXVMOLTYGHEVCQ-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CC(=O)Nc1cc(C)nc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1
InChIKey: ILWPUMUQJZDDAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.44, ALogP 2.82, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): Nc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: GYBXQCLWSUJTMN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 372.22, ALogP 4.05, HBA 6, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCO1)C3
InChIKey: BOVOWGBECDGYQJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.61, ALogP 4.29, HBA 7, HBD 1, PSA 65.38, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: BWSDHMLPMBAARF-IHKHYUOGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1517.87
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: BXWJIEUCTXBYQV-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 353.46, ALogP 5.22, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1
InChIKey: HRXAUVKTIDDIJZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 407.8, ALogP 4.39, HBA 6, HBD 1, PSA 63.17, QED 0.62
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: AJWWCEIFWTXJEW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.47, ALogP 1.82, HBA 9, HBD 1, PSA 119.6, QED 0.35
Compound (SMILES): CNc1ccc(CN)cc1
InChIKey: IEBOWSYQQIAQHO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.2, ALogP 1.19, HBA 2, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCCc3ccccc32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XSRDAYZLLDJPDZ-VJTSUQJLSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.54, ALogP 4.59, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: MLAAWJXDCTXSPC-XGWMCFOASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.62, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): CCCn1c(Oc2cccc(C(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: WIJBSDWAEYSXRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.41, ALogP 5, HBA 5, HBD 1, PSA 72.8, QED 0.65
Compound (SMILES): COc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: ZUNCLGAPQBIVCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.37, ALogP 2.87, HBA 5, HBD 2, PSA 88.77, QED 0.53
Compound (SMILES): CC(=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)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NCEKQFRJVMDWID-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1051.35
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: XPYLSUUYWSRWKK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): N#Cc1cccc(N2C[C@@H](c3ccc(F)cc3)OC2=O)c1
InChIKey: GLHDVCUPLYHHFV-HNNXBMFYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.27, ALogP 3.4, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1ccccn1
InChIKey: HJILGUROKLBRQN-URXFXBBRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.56, ALogP 3.62, HBA 6, HBD 2, PSA 81.71, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: QCZCDPXYRCMYOA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 494.63, ALogP 4.15, HBA 9, HBD 3, PSA 120.95, QED 0.44
Compound (SMILES): CC(C)c1csc2nc(C(=O)NCc3cccc(OCCOc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: KHRBMIPZOBMUGG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 454.51, ALogP 2.61, HBA 8, HBD 3, PSA 134.88, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: RWPNRVUWWFFJHI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 383.25, ALogP 4.68, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CC1CCC(NC(=O)Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)C1
InChIKey: SMUKAUYOSDQMCW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.89, ALogP 3.54, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): Cl.NCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: HVOXRENQLXJUEN-IWSIBTJSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 476.58, ALogP 5.75, HBA 4, HBD 2, PSA 82.16, QED 0.36
Compound (SMILES): Cl.NCC1OB(O)c2c3c(cc(Cl)c21)OCCO3
InChIKey: KESLJBNLRWXDQV-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 255.47
Compound (SMILES): C=CC(=O)N1C[C@H](C)C[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)cc(C(F)(F)F)c2)c1
InChIKey: CTKGSJUPWJLHAK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.44, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.8
Compound (SMILES): CON1C[C@@H](NC(=O)OCCCCC2CCCCC2)C1=O
InChIKey: JXTBLJSHLWWRLD-CYBMUJFWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 298.38, ALogP 2.24, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3ccc4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: SNJBQDJFXPRTIB-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:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 378.44, ALogP 1.95, HBA 6, HBD 1, PSA 96.83, QED 0.74
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: BXCDGOZRLHWEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.01, ALogP 5.04, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KTWKYQYZFMCTSL-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by double reciprocal plot method
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 623.78, ALogP 3.46, HBA 7, HBD 4, PSA 145.94, QED 0.13
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCC(=O)NO)nn2)cn1
InChIKey: MCTRDIIBQIPGJD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.51, ALogP 1.48, HBA 8, HBD 3, PSA 125.27, QED 0.26
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(Cl)cc(C#N)c1
InChIKey: HLILQXQIGQCPRZ-MGPLVRAMSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 330.75, ALogP 4.44, HBA 3, HBD 0, PSA 53.33, QED 0.82
Compound (SMILES): CC1=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C(C(=O)OC(C)C)=C(C)N1
InChIKey: KMSZTYADDFBBOT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.43, ALogP 3.81, HBA 6, HBD 1, PSA 92.33, QED 0.82
Compound (SMILES): COc1cc2nc(N(C)C(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: RINVPEJSDRLKKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.83
Compound (SMILES): Cl.NCC1OB(O)c2c(OCC(F)F)ccc(Br)c21
InChIKey: KRQWBNNNZZTCHP-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.91
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(O[C@H]3CC[C@@H](N)CC3)cc2)cc2sccc21
InChIKey: VQDWAJLSYJGIDH-TYKWCNGQSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.61, ALogP 5.72, HBA 6, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(-c4cccc(C(N)=O)c4)c3)nc3c2C(=O)NCC3)c1
InChIKey: YPXDWSAOSBSOIQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 464.53, ALogP 4.55, HBA 5, HBD 3, PSA 106.34, QED 0.39
Compound (SMILES): O=C1C(O)=C(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: PDNHALFLQYWFCS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.3, ALogP 5.28, HBA 6, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): CCOC(=O)C1=NNc2nnnn2C1(O)C(F)(F)F
InChIKey: NQBXJFUUURTMKE-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 280.17, ALogP -0.77, HBA 9, HBD 2, PSA 114.52, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PAROXNZLJADTLW-MBGFESNKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1956.41
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccc(N)cc1
InChIKey: JTPJKJMBVOYGIG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.64, ALogP 4.56, HBA 6, HBD 3, PSA 86.36, QED 0.2
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: COEHUEUOLJLCSR-TXBYWVTISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.46, ALogP 3.12, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): Cc1nc2c(cc1Cl)C(C(C)(C)c1ncnn1C)OC21CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: GPJBTFJSYIZZCK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 5136 nM (pChEMBL 5.289999961853027)
Descriptors: MW 623.08, ALogP 6.67, HBA 8, HBD 1, PSA 97.64, QED 0.24
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(F)c(F)cc1Cl
InChIKey: UHNIYHZMQITKAW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.69, ALogP 2.89, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCC2CCCCC2C1
InChIKey: BAKMTPXQGKHFTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.54, ALogP 4.8, HBA 5, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1
InChIKey: DNZSHSJERXNJGX-XXDGMDECSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.7, ALogP 8.9, HBA 6, HBD 2, PSA 108.92, QED 0.2
Compound (SMILES): Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Cl
InChIKey: MWFIVBKDCYATMH-QJVKKXMWSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK2 (V,C,R)a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 269.68, ALogP 1.57, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: CPDKCWNAYYOWLG-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 600.73, ALogP 7.86, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): COC1CCCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: JUCWMDFORKKCIB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.92, ALogP 3.31, HBA 5, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3CO)cc12
InChIKey: IBIHVAILDLNSJB-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): COc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccc(O)cc12
InChIKey: NJMQLXXWUGNTGR-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 39570 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.2, ALogP 4.41, HBA 4, HBD 2, PSA 71.69, QED 0.72
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIKey: PULXZJYQXYSHPR-WQRHYEAKSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 496.27, ALogP 5.12, HBA 6, HBD 1, PSA 126.25, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1
InChIKey: VRJFTVLWJHRZLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 529.57, ALogP 5.05, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c(C)cc2=O)cc1
InChIKey: WYYAFOSCVKITNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 46.91 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.49, ALogP 4.47, HBA 7, HBD 2, PSA 111.13, QED 0.38
Compound (SMILES): Cl.NC(N)=N/C(N)=N/C1CCCC1
InChIKey: UPDLIXHNVHSRSH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.23, ALogP -0.48, HBA 1, HBD 3, PSA 102.78, QED 0.36
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccc5ccccc5c4)ccc3c(N)c2c1
InChIKey: IROLYWGWWNRZPI-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.47, ALogP 5.77, HBA 4, HBD 2, PSA 77.24, QED 0.37
Compound (SMILES): CCCn1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIKey: MNOWCABUEYBUCD-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.53, ALogP 3.87, HBA 6, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCOCCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5ccccc5)noc4C)nn3)nn2)C1c1c(-c2ccccc2)noc1C
InChIKey: BWOFJGLIPMRXRZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1173.29
Compound (SMILES): CCOP(=O)(OCC)C(=Cc1ccccc1)P(=O)(OCC)OCC
InChIKey: USVUIHWUJYTHTE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human LS180 cells assessed as P-gp induction by measuring intracellular accumulation of rhodamine 123 preincubated for 48 hrs followed by rhodamine 123 addition after 40 mins and measured after 90 mins by fluorescence assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.33, ALogP 5.52, HBA 6, HBD 0, PSA 71.06, QED 0.47
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(Cc2ccccc2)C1
InChIKey: ILBNCFZSWPRFJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 294.4, ALogP 3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(N3CCC[C@@H]3C(=O)O)nc12
InChIKey: OYFGNTZMXLCWKM-LLVKDONJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.33, ALogP 1.23, HBA 7, HBD 2, PSA 106.55, QED 0.87
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n1
InChIKey: NYPZTUJJTVSIOH-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.01, ALogP 4.91, HBA 5, HBD 2, PSA 74.07, QED 0.41