lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1
InChIKey: RCFOQSIDWYMLMP-YRNVUSSQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 290.32, ALogP 4.15, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ncc1Cl
InChIKey: KHFZOBVPJLNOME-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 527.05, ALogP 4.85, HBA 8, HBD 4, PSA 127.93, QED 0.26
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(N)=O)ccc2c1
InChIKey: OBPBNYWSAYFJIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.46, ALogP 2.9, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CC6CC(C5)O6)c4)cc23)cn1
InChIKey: OLMDVYFVQFYWFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplemented with 15% FBS, Non-essential Amino Acid and Penicillin/Streptamycin. Two days before treatment, cells are seeded onto 96 well plates at 20e5 cells/well.DMSO-resuspended compounds are dispensed to 8 wells as a serial titration from 10 μM to 4.6 nM final and cells are exposed overnight (16-18 h) before harvest. Wells are visualized checked for cell death or change in morphology and supernatants are tested for cytotoxicity by measurement of lactate dehydrogenase release (LDH, CytoToxOne kit, Progema) if necessary. As controls, commercially available DYRK1A inhibitors, Harmine and Indy were shown to have good DYRK1A inhibition in the kinase assay with no CDK1 activity (EC50 18 and 53n M respectively, 6 μM for CDK1) but weak EC50 in the Tau assay: about 10 μM for Harmine and 30 μM for Indy.Cells are lyzed with RIPA buffer complemented with phosphatase and protease inhibitors (Thermo Scientific) then lysates are sonicated and spun down at 12,000 g for 10 min to remove any cellular debris. Lysates are then either directly tested for pSer396 by ELISA (Life Technology, Kit KHB7031) or loaded on NuPage Bis-Tris gels for western blot analysis. Colorimetric detection of ELISA signal is performed by Cytation3 plate reader (Biotek) and the chemoluminecence signal for HRP-linked antibodies used in western blotting is detected using a Carestream Image Station. The same pSer396 antibody is used for detection of pTau in both assays.Blot densitometry for pSer396 and beta-actin are analyzed using ImageJ (NIH) and pSer396/Total Tau ELISA signal was used to plot, draw the curve fitting, and determine each compounds EC50 in Prism (GraphPad).
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.56, ALogP 4.03, HBA 7, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)N2CCc3cc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)ccc3C2)cc1
InChIKey: IKXPIHFAECWCDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 522.65, ALogP 5.83, HBA 7, HBD 1, PSA 93.01, QED 0.29
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccc(Br)cn3c2=O)cc1
InChIKey: BATIEHMZMWTPTB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.25, ALogP 2.44, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccccc2)NC(=O)N1
InChIKey: RLZMSHCMNFJYHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.48, ALogP 2, HBA 5, HBD 6, PSA 173.93, QED 0.32
Compound (SMILES): c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)cc1
InChIKey: IGFLAGHWOMULLN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.64, ALogP 7.19, HBA 5, HBD 3, PSA 82.28, QED 0.21
Compound (SMILES): COc1cc(CNC(=O)CCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: HEYGXZLHMDENBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.07, ALogP 6.5, HBA 5, HBD 3, PSA 83.48, QED 0.22
Compound (SMILES): Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: MTLUFWWVOINWEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.19, ALogP 4.05, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
InChIKey: KVTZLIYZSDXKAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 452.47, ALogP 4.64, HBA 6, HBD 2, PSA 102.44, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: MSTRIVKUGGVLGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.53, ALogP 5.96, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CC5CC(C4)O5)c3)cc12
InChIKey: SZBCOWYOKDHMCB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.48, ALogP 3.25, HBA 6, HBD 2, PSA 96.03, QED 0.51
Compound (SMILES): CCC(c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: JCOMZGDVMZZLPW-NTPOMRHGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.96, ALogP 6.9, HBA 3, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1
InChIKey: JATWOSAOVIVTGV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: PPMFNADUOOVZPG-QUGAMOGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 501.6, ALogP 5.02, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cc(OC)ccc3F)ccc12
InChIKey: XBJSSHAYDMFKEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 431.43, ALogP 4.15, HBA 5, HBD 3, PSA 109, QED 0.4
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCN(CCO)CCC3)c2)n1
InChIKey: DENKINSOAMJQNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.5, ALogP 3.05, HBA 7, HBD 3, PSA 82.54, QED 0.68
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCc1ccccc1
InChIKey: YGQRZLRGGGLRPR-MONITXDDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.74, ALogP 8.28, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCN(c3cccc(-c4ccccc4)n3)CC2)cc1
InChIKey: AVSIXCCTQMDZPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 389.52, ALogP 5.03, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CS(=N)(=N)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIKey: HASNZZTVQOLZGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged human CDK2 (M1 to L298 residue)/cyclin E1 (M1 to A395 residue) expressed in sf9 insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 459.52, ALogP 5.53, HBA 7, HBD 3, PSA 103.97, QED 0.47
Compound (SMILES): O=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1CCO
InChIKey: OZWSYBBGXBLWCW-WTEVXDJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17 production by ELISA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 672.57, ALogP 4.26, HBA 5, HBD 1, PSA 94.99, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: UYIUPEDAACQJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 171.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 418.52, ALogP 0.78, HBA 6, HBD 2, PSA 104.97, QED 0.69
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HGWMSQIIHVZYGE-NLFFAJNJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.62, ALogP 3.32, HBA 6, HBD 2, PSA 95, QED 0.58
Compound (SMILES): c1ccc(OCc2cc(OCCNC3CCC3)no2)cc1
InChIKey: BGNLRKAAEJHUCK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat PC12 cells incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting method
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.35, ALogP 2.77, HBA 5, HBD 1, PSA 56.52, QED 0.76
Compound (SMILES): O=C(O)CCc1ccc(COc2cc(F)ccc2Br)cc1
InChIKey: FROMBFNPGOZGFH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.19, ALogP 4.18, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O
InChIKey: XJPFLUQFOAAHFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.5, ALogP 4.47, HBA 6, HBD 0, PSA 60.5, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3CC3)nc12
InChIKey: OIYBQXFVTYXDNE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.35, ALogP 2.47, HBA 6, HBD 2, PSA 96.95, QED 0.74
Compound (SMILES): c1cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)cc23)ccn1
InChIKey: JQUMSRDVDNOWDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.61, ALogP 5.91, HBA 6, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)ccc12
InChIKey: UJDNEVXCAKHSDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 522.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(O)cccc2O1
InChIKey: HEOLZYAUVLBZIB-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1S(N)(=O)=O
InChIKey: RVLJIVHDJUPRRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.24, ALogP 3.67, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3nc(-c4ccccc4)cs3)CC1)c(=O)n2C
InChIKey: VAAJNAMUPMCDNN-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 600.79, ALogP 3.24, HBA 11, HBD 1, PSA 107.21, QED 0.31
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: IUAXUAZRNPUMBD-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: GEYOUWOYXCLTLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.77, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(F)cc1
InChIKey: YRVMFCKFEZZGMJ-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 490.51, ALogP 4.88, HBA 9, HBD 1, PSA 137.46, QED 0.12
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC(F)(F)C5)cc4)c(F)c3F)cc2[nH]1
InChIKey: QJCCYGXHWOBKES-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 533.47, ALogP 6.69, HBA 3, HBD 2, PSA 69.22, QED 0.22
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: YBJXAHOAKUETTQ-UNRNKIOXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.93, ALogP 7.29, HBA 1, HBD 2, PSA 53.09, QED 0.25
Compound (SMILES): NCc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl
InChIKey: ZFAJPOLKQKSTMN-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human CFD expressed in Escherichia coli incubated up to 2 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.86, ALogP 4.35, HBA 3, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ATRAHZJHRAFDIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 131.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.49, ALogP 1.21, HBA 5, HBD 4, PSA 147.46, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: YLKLADCUHQUIFY-LGVFNWMJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.57, ALogP 7.13, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): O=C(Nc1nn[nH]n1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: WQXDPMSQQFNMQB-IYBDPMFKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 439.91, ALogP 3.24, HBA 6, HBD 2, PSA 99.27, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: WZPMQYIJDLMIFG-GSBZAIBZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 722.6, ALogP 10.06, HBA 3, HBD 2, PSA 78.87, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc(Br)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LLRKMNOCVRAHTH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: DHXTWICBRMULOC-KXELVBGISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble human CD73
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 563.83, ALogP 1.61, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1c(-c2ccc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12
InChIKey: JEPHRUBKXWKGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.43, ALogP 3.79, HBA 6, HBD 2, PSA 102.73, QED 0.49
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
InChIKey: FXOVKEUUTXBOJZ-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 induction of beta-arrestin recruitment by luminescence assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 299.76, ALogP 3.75, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cc(F)ccc32)cc1
InChIKey: FQVHBVJJLKJWGG-DYGSTNMMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.42, ALogP 3.51, HBA 6, HBD 4, PSA 114.26, QED 0.21
Compound (SMILES): CN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: JFCQFCHQYIWEAN-WMZOPIPTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.49, ALogP 2.27, HBA 7, HBD 2, PSA 113.25, QED 0.55
Compound (SMILES): CN1CCC(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)CC1
InChIKey: MIQICHPRLKMBRT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.36, ALogP 3.09, HBA 3, HBD 3, PSA 73.47, QED 0.7
Compound (SMILES): CN1CC=C[C@H](O)C1
InChIKey: GLDHZKQYHDFALD-LURJTMIESA-N
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of N-terminal His6-tagged Desulfovibrio desulfuricans G20 CutC encoding 52 residues assessed as reduction in acetaldehyde using choline as substrate in presence of NADH-dependent yeast alcohol dehydrogenase by UV-Vis absorbance based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 113.16, ALogP -0.15, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): Cl.OC[C@H]1CCCN1Cc1ccc(Oc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: XVSAUKYUNWAUBV-VZYDHVRKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.47, ALogP 6.12, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1F
InChIKey: WQICYPQWAYIFTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 322.3, ALogP 3.16, HBA 6, HBD 1, PSA 80.06, QED 0.78
Compound (SMILES): COc1ccc(-c2ccccc2)n2nc(C3CC3)nc12
InChIKey: WKTXWSHVPSGHJA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 265.32, ALogP 3.28, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
InChIKey: WYQGOVJZTKVTRH-FFDSMLOTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 2033.53
Compound (SMILES): O=C(N/N=C/c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: STEXUOBWQLSVBF-XMHGGMMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.37, ALogP 1.95, HBA 4, HBD 1, PSA 60.83, QED 0.7
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)cc21
InChIKey: ZQNVQNCNDBUXTM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 571.57, ALogP 6.95, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccccc3)n3nccc3n2)C1
InChIKey: JLPNTVBGBGSUNS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.42, ALogP 2.27, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): Cl.O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FKMVYPCBLWYNAV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Selectivity interaction (Binding assay (using HEK293 cells)) EUB0000274bCl P2RY14
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(F)cccn2c1=O
InChIKey: AXNKUCHUGAZVMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 536.56, ALogP 4.53, HBA 6, HBD 3, PSA 122.59, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnccn3)cc12
InChIKey: AFLYUGMSKMJLMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): c1ccc2cc(COc3nn(CCC4CCCCC4)c4ccccc34)ccc2c1
InChIKey: HMTJRQOQMWJCDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.52, ALogP 6.74, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1Cl
InChIKey: YGSIMJKEUKTDFX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cc1ccnc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c1
InChIKey: ALWCYQQMICBVDQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.1, HBA 7, HBD 2, PSA 84.37, QED 0.77
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCNCC2)cc1)c1ccccc1
InChIKey: ASRUDRRSDDQRHE-RXQWRGDBSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.56, ALogP 5.59, HBA 3, HBD 3, PSA 52.49, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3cc(O)cc(C)c3O2)cc1
InChIKey: QABPJGBAVRTIBH-HKHCYISZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 545.76, ALogP 8.29, HBA 4, HBD 2, PSA 67.79, QED 0.2
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)C(=C(C)C)C(=O)N2
InChIKey: QUICABMRXTUSBQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.32, ALogP 4, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: QRRFNECOYNWYLD-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 456.54, ALogP 6.36, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): O=C1NCc2c(-c3cc(F)cc4[nH]ncc34)c[nH]c21
InChIKey: HAQWDJLVWPNOMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells using poly (Glu,Tyr) and ATP as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 256.24, ALogP 1.94, HBA 2, HBD 3, PSA 73.57, QED 0.62
Compound (SMILES): O=c1ccc(-c2n[nH]c3ncc(Br)cc23)cn1Cc1ccccc1
InChIKey: IXQFWQXAZJXVSH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.23, ALogP 3.6, HBA 4, HBD 1, PSA 63.57, QED 0.59
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CN)C1=O
InChIKey: OYZSBZSOEVDVQW-BUXPKPHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.19, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ccc(C5CC5)nn4)C3)c(N)c12
InChIKey: YYEACDLFCFHRFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.91, ALogP 2.52, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: OUEFWJNTBBMWOX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.44, ALogP 4.05, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: JFDASADTBFBMEF-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.54, ALogP 3.42, HBA 4, HBD 2, PSA 99.06, QED 0.55
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2
InChIKey: ZTQDHDMZXGLFHJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK G1202R mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 488.01, ALogP 4.45, HBA 8, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(C#N)cc1)CCNCC2
InChIKey: DYBWPBGEFFIVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 280.38, ALogP 2.69, HBA 4, HBD 1, PSA 53.64, QED 0.92
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: MROYQSNDBHFVIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2897 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.51, ALogP 4.21, HBA 5, HBD 0, PSA 52.39, QED 0.56
Compound (SMILES): CC(C)(O)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: LEJCPQUNZRIXOZ-GPCCPHFNSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by TOGA assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.21
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5cccc(OC(F)(F)F)c5)noc4C4CC4)CC3)ccc12
InChIKey: LHPJTXKIQGXTMS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 590.6, ALogP 7.56, HBA 7, HBD 1, PSA 85.03, QED 0.2
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIKey: YJQXXZXCPKHYDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.49, ALogP 4.3, HBA 2, HBD 1, PSA 42.21, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: NZVFNFWVRSOYCM-IMKBVMFZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S immunoproteasome beta 2 trypsin-like activity in human H226 cell using Z-LRR-aminoluciferin as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 468.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 709.84, ALogP 5.48, HBA 7, HBD 5, PSA 175.56, QED 0.07
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3)ccc12
InChIKey: QXUCCPZPSBZBCN-JXMROGBWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 3.75, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)cn1
InChIKey: GIHJYTJDXMDKNU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.49, ALogP 2.49, HBA 7, HBD 3, PSA 125.13, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.Cl
InChIKey: YJZGDOPAALDWAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 1.83, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: DYFLSCLFNKJKOS-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 348.76, ALogP 2.17, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4OC(F)(F)F)n2CCO3)ccn1
InChIKey: NJQURMFJVYUYIB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 454.41, ALogP 5.4, HBA 7, HBD 0, PSA 71.29, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccccc4-c4ccccc4)c3n2)cn1
InChIKey: QSBNKGGRYOLZND-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity On-target Cellular interaction (MTT assay (cellular toxicity in MCF-7, MCF-10a and MDA-MB-231 cells, 24h)) EUB0000009b CLK2
Measurement: EC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 351.41, ALogP 5.56, HBA 4, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3cncnc23)[C@@H](C)C1
InChIKey: CXFXHINDMYFEOS-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.49, ALogP 3.53, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: PKZQKRHFNDZRHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.23, ALogP 3.28, HBA 7, HBD 3, PSA 125.9, QED 0.57
Compound (SMILES): CC(C#Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)N(O)C(N)=O
InChIKey: UCFAMTZAHMQWOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41