lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1
InChIKey: VAZSMDMETIFIBH-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.97, ALogP 2.49, HBA 11, HBD 1, PSA 120.69, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: KXUCSUADPDQHDI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.57, ALogP 3.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: FDBZFCLYXBIXNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCCO3)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: ORHHPSNLVCWQPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 3.91, HBA 8, HBD 1, PSA 97.88, QED 0.67
Compound (SMILES): COc1cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(OC)c1
InChIKey: JKQZRBPODKZQGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.39, ALogP 2.32, HBA 9, HBD 2, PSA 130.32, QED 0.51
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCC(OCc2ccccc2F)CC1
InChIKey: FIKKUQPDHHFZLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Screen Quest Fluo-8 No Wash Calcium Assay Kit: Ca2+ influx was measured in HEK-293 cells stably transfected with the receptor using Screen Quest Fluo-8 No Wash Calcium Assay Kit (AAt Bioquest®). Briefly, once inside the cells, the lipophilic blocking groups of Fluo-8 are cleaved by non-specific cell esterases, resulting in a negatively-charged fluorescent-dye that stays inside cells. Its fluorescence increases upon binding to calcium. When HEK-293/P2X7 cells were stimulated with BzATP, Ca2+ entered the cells and the fluorescence of Fluo-8 NW increaseed. The dye absorption spectrum was compatible with excitation at 488 nm by argon laser sources and its emission wavelength was in the range of 515-575 nm.To routinely test the compounds, HEK-293 cells stably transfected with rat P2X7R were seeded overnight in growth medium at 10000, 15000 or 20000 cells/well in 384-well plate, according to the level of response after thawing. 24 hours later, the medium was removed and the cells were pre-loaded at RT for 1 hour with 20 μL/w of Fluo-8 NW prepared in Tyrode 0.3 mM Ca2+/Mg2+-free. Compounds of the invention were tested at 8 concentrations (4 replicates for each concentration): 10-3.16-1-0.316-0.1-0.0316-0.01 and 0.00316 μM, in the same plate.Compounds were tested at FLIPRTETRA according to the following method:    first injection at FLIPRTETRA of 10 μL of 3× test compound (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+DMSO 0.5% final concentration)    5′ incubation    second injection at FLIPRTETRA of 15 □L of 3× BzATP at ECK) (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+BSA 0.0003% final concentration)    Fluorescence recording for 3′Between one plate and the following, tips were extensively washed with water, then with 100% DMSO and finally with water to avoid carry-over inside the tips.The effect of the test compounds was measured as percent inhibition vs a reference antagonist and IC50 values were calculated accordingly.
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 506.02, ALogP 5.54, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cc(C#N)cn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: QFKPVAPJDDIFHE-HXUWFJFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.49, ALogP 3.3, HBA 7, HBD 1, PSA 106.24, QED 0.72
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(Cl)cc3cccnc23)cn1
InChIKey: KUTIZSYCMUPREI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCC(O)CC3)nc2N1C1CCCC1
InChIKey: BLOOVKYIUMFKLC-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 417.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.52
Compound (SMILES): Cc1ncccc1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIKey: JSCDLXAMMSDHBR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 2.96, HBA 5, HBD 0, PSA 60.92, QED 0.87
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CC1
InChIKey: CSVGMYCFGNUKIP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.91, ALogP 5.08, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: AKCIEJKJISHFRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 32.53 nM (pChEMBL 7.489999771118164)
Descriptors: MW 430.46, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.58
Compound (SMILES): CN1CCN(CCOc2ccn3c(-c4cncc(NCc5ccc(N6CCCC6)nc5)c4)cnc3c2)CC1
InChIKey: NSRKLSZWKSIWGY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.66, ALogP 3.63, HBA 9, HBD 1, PSA 74.06, QED 0.36
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: IWNHGVGCQLJRMG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 521.98, ALogP 4.49, HBA 8, HBD 1, PSA 103.54, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1c(Br)cccc1OC
InChIKey: DKGRULUNCHTQJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.34, ALogP 4.48, HBA 7, HBD 2, PSA 116.95, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCOc2cc(=O)oc3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: XQKUGYXGCHDLCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.61, ALogP 5.96, HBA 5, HBD 0, PSA 45.92, QED 0.21
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N3CCOCC3)CC2)n1
InChIKey: BRNCLSYLICSNRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal 6xHis-tagged recombinant, full length human PI3Kbeta by ADP-Glo assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 648.76, ALogP 2.6, HBA 12, HBD 0, PSA 101.32, QED 0.35
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(Nc1cnc(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: ATJAYPPEKUTPIB-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.29, ALogP 2.65, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(O)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: ZZFOPDXXVBGARF-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.31, ALogP 2.26, HBA 5, HBD 5, PSA 139.3, QED 0.45
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@H]4CCCN4)nc4ccccc4c32)c1
InChIKey: VXOYXYHMMMZHQB-GMUIIQOCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.92, ALogP 5.06, HBA 4, HBD 2, PSA 41.88, QED 0.5
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5c(c4)OCCO5)nc4cc(O)c(O)cc43)n2)C1
InChIKey: IGZDNHCOKONAHO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as incorporation of 33P-ATP
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 528.57, ALogP 3.48, HBA 10, HBD 3, PSA 134.86, QED 0.33
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccccc2C2CC2)cn1
InChIKey: JUYCLGIITHNPEH-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.33, ALogP 2.97, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2noc(C)n2)c1OC
InChIKey: INAOWDGXBVQDDV-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.42, ALogP 1.69, HBA 10, HBD 3, PSA 157.05, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCOCC1
InChIKey: VLNYGSWDZCGZKY-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 591.69, ALogP 5.7, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccccc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: VZRLBUJXKJBRFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 562.07, ALogP 6.27, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(SC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: JXWZPOXVTBYQLO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 365.32
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)c1ccc[n+]([O-])c1
InChIKey: IEJNQGCZRYZROZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.71, ALogP 2.79, HBA 2, HBD 0, PSA 44.01, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCN3CCOCC3)c(=O)c2cc1F
InChIKey: NBJPEFLIGZKJIV-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 563.76, ALogP 5.7, HBA 7, HBD 1, PSA 62.63, QED 0.25
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Cl)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)N6CCOCC6)c5)c4C)nc23)C1
InChIKey: VKVODUVMGQDQHC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 612.16, ALogP 3.99, HBA 8, HBD 2, PSA 125.45, QED 0.32
Compound (SMILES): O=C(CCCNc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccn2)n1)NO
InChIKey: FINJKWBVDVDIEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 451.51, ALogP 2.7, HBA 8, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)oc2ccccc12
InChIKey: MAKPOVQXRPESOW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.51, ALogP 5.83, HBA 7, HBD 1, PSA 85.42, QED 0.25
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: JJTYAFJHYHDSEI-IXLFXIALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 419.54, ALogP 5.48, HBA 2, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: DFXOCZXITZRIFY-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.36, ALogP 5.04, HBA 5, HBD 4, PSA 128.3, QED 0.12
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccnc(Cl)c2)c(C(F)(F)F)c1
InChIKey: NUUUDNLKLWERAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.73, ALogP 5, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): COc1cccc(CC2NC(=O)CCN(Cc3ccccc3)C2=O)c1I
InChIKey: FWAGFVSDMHWOGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.3, ALogP 2.76, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1
InChIKey: UVAMTJLXRMVTBI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal ENL YEATS domain (unknown origin) (M1 to A148 residues) assessed as dissociation constant by ITC assay
Measurement: Kd = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.46, ALogP 3.59, HBA 5, HBD 2, PSA 87.32, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl.Cl
InChIKey: ZPPKVVJWEDPJBP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2 beta assessed as relaxation of supercoiled plasmid pBR322 DNA incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 504.37, ALogP 3.25, HBA 5, HBD 5, PSA 152.33, QED 0.3
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccc1
InChIKey: OXTUQZXBPQURBX-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.38, ALogP 2.34, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncccn1)C(=O)Nc1nccs1
InChIKey: HNAKHALRQGUPRO-VIFPVBQESA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.36, ALogP 1.33, HBA 6, HBD 2, PSA 96.87, QED 0.87
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: WJROXZDPQLMOHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.78, ALogP 2.87, HBA 9, HBD 2, PSA 155, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1
InChIKey: OIHPQQOCNSYVCD-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 4.42, HBA 4, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2ccccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: JZKWHLNEWAOASP-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.87, ALogP 4.71, HBA 4, HBD 2, PSA 78.05, QED 0.52
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SC2=C(c3ccc(O)cc3O)C(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LTEBXJABOGQTMD-PLOQDKEESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 644.61, ALogP 2.41, HBA 15, HBD 3, PSA 209.26, QED 0.28
Compound (SMILES): Cn1ncc2c(OC(C)(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: AKBHMZVADNCTQL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.43, ALogP 2.65, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: DHLZLKOYNXQHSK-RYCFQHDISA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 768.82, ALogP 6.44, HBA 6, HBD 3, PSA 147.56, QED 0.15
Compound (SMILES): C[n+]1ccc(I)cc1
InChIKey: CMNPLPHOVMUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@@H](O)C1
InChIKey: FVPJVVCEMRSGLC-GFRNBQLOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: YLTIAQHQEZGHPJ-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.66, ALogP 6.19, HBA 4, HBD 0, PSA 59.08, QED 0.36
Compound (SMILES): C[C@](O)(Cc1nc2cc(F)c(F)cc2[nH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZEMBTHQRHPHGDC-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.33, ALogP 3.66, HBA 4, HBD 3, PSA 101.8, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCOc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: RDRCDECEAGIASX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 183.35 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.46, ALogP 2.16, HBA 8, HBD 3, PSA 122.47, QED 0.55
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2c(O)cccc21
InChIKey: JXTXSXXNWUNVNR-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.27, ALogP 2.63, HBA 4, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human MDA-MB-231 cells assessed as decrease in STAT3 phosphorylation at Tyr705 residue incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): Cc1ncc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)s1
InChIKey: LXZQCEALYSFOSC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.43, ALogP 2.41, HBA 6, HBD 1, PSA 106.25, QED 0.7
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: MHLGMKQAPGWQBZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) self aggregation incubated for 48 hrs by fluoroMax-4 spectrofluorometeric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.99, ALogP 5.52, HBA 7, HBD 2, PSA 110.05, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(Cl)cc3n2C1c1cocn1
InChIKey: QOCQFOCMVHSYSL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 358.79, ALogP 3.53, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3C(F)(F)F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: APPUAOJWGRPUFE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 523.44, ALogP 5.94, HBA 5, HBD 2, PSA 96.55, QED 0.23
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: OPJPZRUHVUFNAY-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.52, ALogP 2.74, HBA 9, HBD 2, PSA 121, QED 0.43
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-A expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 57.19 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1Cc1cccc(Cl)c1
InChIKey: MVQAXKXNKZWOLV-IDUWFGFVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.82, ALogP 4.59, HBA 4, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)cc3)nc3ccc(Cl)cc23)c1
InChIKey: OTJLWCBPTNMDHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human partial length EGFR (R669 to V1011 residues) L858R/T790M mutant expressed in mammalian expression system by KINOMEscan analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.95, ALogP 5.96, HBA 6, HBD 3, PSA 82.18, QED 0.3
Compound (SMILES): CC1(COc2cccc(Nc3ncc(C(F)(F)F)c(NC4CCNCC4)n3)c2)COC1
InChIKey: LHZXMPZBADWLLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 68.69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/N=N/c2ccccc2)cc1.[I-]
InChIKey: RVULMFMPEJIAGU-QUABFQRHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as peak currents treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.46, ALogP 5.36, HBA 3, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: YPVDFQGJKYMNFO-HSNGWMLHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 756.71, ALogP 5.46, HBA 11, HBD 2, PSA 133.5, QED 0.1
Compound (SMILES): CCOC(=O)C(Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMJLBBBCUDVXIM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.46, ALogP 3.18, HBA 6, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NPZWOMMPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DJYADQXARCIBGK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human JEG-3 cells assessed as inhibition of estrone E1 formation using [3H]estrone sulfate as substrate incubated for 20 hrs in presence of E1S by scintillation spectrometry
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 552.67, ALogP 4.95, HBA 8, HBD 2, PSA 119.16, QED 0.28
Compound (SMILES): C[C@](O)(Cn1cnc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MWPORSUGAQSOCP-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccncn1
InChIKey: CRZCIXFWQLGAKM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.32, ALogP 2.36, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): Nc1ncc(-c2cn(C34CC(F)(C3)C4)c([C@@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIKey: XUOJHVFYSAMHNK-GWMXKSKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by QPatch automated electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.29, ALogP 3.62, HBA 6, HBD 2, PSA 86.19, QED 0.73
Compound (SMILES): CCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: VUWPGZCTNKFYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 478.66, ALogP 2.3, HBA 5, HBD 1, PSA 104.02, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1OC
InChIKey: MVSWQNPIRUUNDH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.54, ALogP 3.41, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): CC(C)COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: WKDRWIXDNLVOON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.45, ALogP 5.03, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: ISEBFQYGEPKLRU-RZTXVSJASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 501.03, ALogP 2.92, HBA 7, HBD 2, PSA 87.16, QED 0.67
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: LCEQNZWFBWECDK-PRIMNGNOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of DPCPX from recombinant human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(C)c2)[C@H]1NC(C)=O
InChIKey: FBKRVRLSRVPOKU-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.61, ALogP 4.51, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: FWWZNWCRXJQHCP-WJOKGBTCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 534.66, ALogP 5.38, HBA 5, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): COc1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cn3)n2)c1
InChIKey: VWXKGWSCKVDDBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4cccnc4c3)c2)cc1
InChIKey: LCBJGOZMBFXQSG-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.48, ALogP 5.24, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: QKOGMESAENVJHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity in human A2780 cells assessed as reduction in H3K27me3 level incubated for 3 days by Western blot analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 556.71, ALogP 5.34, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)cc2sc(-c3cc[nH]n3)nc12
InChIKey: QVRWEVXCOXKPQJ-UONOGXRCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.52, ALogP 3.14, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: SOMPBPFAUOADFJ-DZAMUJKTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1457.81
Compound (SMILES): Cl.Fc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: YAICHLAEWPCLLB-LMOVPXPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.44, ALogP 4.15, HBA 4, HBD 2, PSA 41.88, QED 0.57
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: DGZBFPQRAGEDNV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 694.87, ALogP 7.1, HBA 7, HBD 4, PSA 135.2, QED 0.13
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cn2)[C@H](C)C1
InChIKey: XSKMTIGVIQLGBB-UKRRQHHQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C#N)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: JEMIKQARMFWJGE-ZLSQYAPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 772.87, ALogP 6.56, HBA 12, HBD 1, PSA 163.08, QED 0.12
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): COc1cc(C(=O)c2cc(O)cc(F)c2)cc([N+](=O)[O-])c1O
InChIKey: LHCGDAFIWWCKGM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.23, ALogP 2.38, HBA 6, HBD 2, PSA 109.9, QED 0.51