lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCN1CCNCC1
InChIKey: FLSMCRKWCCIPMB-FTTHSHLESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.44, ALogP 2.38, HBA 6, HBD 3, PSA 77.99, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PRGJBPWRXSZAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.97, ALogP 1.82, HBA 5, HBD 2, PSA 95.74, QED 0.69
Compound (SMILES): c1cncc(OCc2ccc3nc(NC4CCCCC4)sc3c2)c1
InChIKey: PUEQRGQCBRVRCN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.46, ALogP 5.01, HBA 5, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)c(CN2CCOCC2)s1)c1ccncc1
InChIKey: JZKBPUCHZVIUIQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using C-terminus recombinant MBS (654-880 residues) as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.46, ALogP 2.68, HBA 7, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: PNSNIUNNSOVHCB-ZHRRBRCNSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 2.77, HBA 6, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): O=C(Nc1nocc1Cl)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: RQDZBCOQVHZVNG-CALCHBBNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 6167 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.36, ALogP 5.37, HBA 5, HBD 1, PSA 70.84, QED 0.54
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
InChIKey: TVMYUJCGKRHDRS-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.59, ALogP 3.91, HBA 7, HBD 3, PSA 118.72, QED 0.34
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc2cc(Cl)sc2c1
InChIKey: OLMQMLAFQYVQPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 332.86, ALogP 3.95, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)[C@H]1CC[C@H](NS(=O)(=O)Nc2ccccc2)CC1
InChIKey: ACNMRZHJSQIJAG-CTYIDZIISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.39, ALogP 3.86, HBA 5, HBD 4, PSA 119.89, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)C)C(=O)O)cc1
InChIKey: MBMKDKKYIMJTPS-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-aminoluciferin as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by bioluminescent assays
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 342.42, ALogP 0.89, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(Cl)c(O)c2)n1)c1ccccc1
InChIKey: VTMBYEFZJOFTBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 561.07, ALogP 5.34, HBA 7, HBD 4, PSA 132.89, QED 0.17
Compound (SMILES): CN1CC[C@]2(O)c3cc(Br)ccc3N(C)[C@]12c1ccccc1
InChIKey: CXPIXGWMNUXLSW-ROUUACIJSA-N
Target: GABA-A receptor; GABA-A site (alpha1/beta2 interface) (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulator activity at human alpha1beta2S GABA-A receptor expressed in Xenopus laevis oocytes assessed as change in GABA EC50 at 40 uM by two electrode voltage-clamp assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.27, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CC(C)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: JBLMQUXYSADCJX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 234.26, ALogP 2.54, HBA 4, HBD 2, PSA 83.85, QED 0.63
Compound (SMILES): CC(C)C(=O)N1CCC(CC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIKey: ADMISGFYMIXOBJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 390.38, ALogP 3.95, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: IBIYJKFFDZZNNT-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 712.57, ALogP 8.54, HBA 5, HBD 2, PSA 104.65, QED 0.19
Compound (SMILES): Fc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: DEGSUXMFHIVOEM-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 282.36, ALogP 3.52, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C[C@@H](CN1C[C@H]2C[C@@H]1CO2)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: PADGPGDQZXNXPT-UWUFEASWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.66, ALogP 4.44, HBA 8, HBD 0, PSA 64.38, QED 0.36
Compound (SMILES): COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4CCC5)n3)cc2)CC1
InChIKey: WSNXFTDGFQBULH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.62, ALogP 3.86, HBA 9, HBD 1, PSA 84.23, QED 0.39
Compound (SMILES): CC1CCN(C(=O)c2ccc3occc3c2)CC1c1cc(C(F)F)nc2ncnn12
InChIKey: LYEXNMDIPNPRIQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of 6xHis-tagged human recombinant PDE4D3 expressed in Sf9 cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.41, ALogP 4.07, HBA 6, HBD 0, PSA 76.53, QED 0.51
Compound (SMILES): N#Cc1c(O)nc2nn3c4cc(O)ccc4nnc3c2c1-c1ccccc1Cl
InChIKey: DBPAHDQUPCZGQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human GST-tagged PIM1 by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.77, ALogP 3.43, HBA 8, HBD 2, PSA 120.22, QED 0.45
Compound (SMILES): CC(C)=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: RSKFCQGPFNRQIQ-QFIPXVFZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.54, ALogP 2.89, HBA 6, HBD 2, PSA 108.28, QED 0.43
Compound (SMILES): COP(=O)(Cc1ccc(Nc2ncc3scc(-c4cccc(N(C)S(C)(=O)=O)c4)c3n2)cc1)OC
InChIKey: IFFTYVJNHHBFRD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 638.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 532.58, ALogP 5.48, HBA 9, HBD 1, PSA 110.72, QED 0.28
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(C)c(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: WZOVXNKWRTVWKI-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 511.69, ALogP 6.78, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21
InChIKey: VYMAFXHRBJFYTP-PIHYWTKHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 667.71, ALogP 7.35, HBA 10, HBD 2, PSA 119.43, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DSAKEFJBJHJQHH-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1240.53
Compound (SMILES): CCS(=O)(=O)c1ccc(CCOc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: MUZKKQCGWOTQAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 426.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 519.37, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): CCOC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: PSFFZWFVRXKHSW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 449.51, ALogP 1.87, HBA 8, HBD 1, PSA 92.95, QED 0.18
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(C)c2)ccc1O
InChIKey: RDYXHCCOFINWCU-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18910 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.38, ALogP 2.48, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccccc2C)ccc1O
InChIKey: YTMOCJZRGIGEJR-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 340.38, ALogP 2.48, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): FC(F)(F)c1nccc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: RUEXKBWCUUFJMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.29, ALogP 4.27, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC(N)=O)C(=O)C3)cc2n1
InChIKey: JQCPKKPBGMHHTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.65, ALogP 1.56, HBA 10, HBD 1, PSA 122.71, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(C(C)(C)C)c1O
InChIKey: UERPLKVSMDJNIZ-ATVHPVEESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.49, ALogP 5.17, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): COC(=O)C1(C)CC1c1coc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: LCFNKEOIAZLRBA-BAZDSOKHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.51, ALogP 3.33, HBA 8, HBD 0, PSA 103.35, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCNC(=S)Nc4ccc(N=C=S)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UPMPYYCZOXFFOH-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 502.58, ALogP 0.57, HBA 12, HBD 6, PSA 161.97, QED 0.14
Compound (SMILES): CN1C(=O)c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2C1=O
InChIKey: GQTCOFYLHFYIHY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 1.8, HBA 6, HBD 1, PSA 101.47, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2-c2ccc(Cl)cc2)cc1F
InChIKey: POAOFZNYTLQHEJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.88, ALogP 4.3, HBA 7, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HUZCDRPMUZPBPS-GICDRNJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1636.89
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2CO)n2nc(C3CC3)nc12
InChIKey: JZHAHQMDSXAIIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.35, ALogP 2.47, HBA 6, HBD 2, PSA 96.95, QED 0.74
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c(OC)c1
InChIKey: WGISCMITNSQCOC-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.68, HBA 8, HBD 1, PSA 89.88, QED 0.47
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: UHOTXYFATLQMEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.62, ALogP 5.64, HBA 9, HBD 1, PSA 82.68, QED 0.39
Compound (SMILES): O=c1[nH]cc(C2=CCCCC2)c2nccn12
InChIKey: AHYXHTCXLODWTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N3CCC(F)(F)C3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: NZZFVKQHRKVFHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.9, ALogP 3.32, HBA 5, HBD 1, PSA 98.29, QED 0.64
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(C)C
InChIKey: FBQJKWKYADUIFB-MXEBGMNDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1216.5
Compound (SMILES): CC(=O)c1nnn(-c2ccc(Cl)cc2)c1C
InChIKey: OZONUSMRKZZGLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.67, ALogP 2.43, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NUKKUYVUGIEVRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.84, ALogP 5.34, HBA 6, HBD 4, PSA 100.2, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@@H]1[C@@H]2O
InChIKey: MULGIEVPXCNQLQ-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: BBTQZRHMEIWKAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 594.2, ALogP 7.52, HBA 6, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: KTRMJKQOUKCMMD-MIAKESKMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.58, ALogP 4.73, HBA 5, HBD 1, PSA 51.29, QED 0.47
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(NCCCCCCCCCCCCO)cc3C2=O)ccc1O
InChIKey: STLPVOMIVWDFBE-HKOYGPOVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.63, ALogP 6.53, HBA 5, HBD 3, PSA 78.79, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(C)cc3)s2)cc1
InChIKey: QWYBNZBBHWLLPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 428.51, ALogP 5.61, HBA 5, HBD 1, PSA 68.29, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)CC1
InChIKey: GCHBAYZOLWUDRL-GQCTYLIASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.67, ALogP 3.34, HBA 7, HBD 1, PSA 102.73, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2cccnc2)n[nH]1)c1ccccc1
InChIKey: JPJWLXDMTIOTSV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.28, ALogP 2.12, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cn1cnc2c(N)nc(CCc3ccccc3)nc21
InChIKey: NYUGLTPVTBPKRW-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 253.31, ALogP 1.73, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Fc1cc(F)cc(Sc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: PWKWAKJEHNCJDL-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.41, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(F)F)cc4)cc3c2)c1CO
InChIKey: VGSIIVYVVBWFFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.41, ALogP 3.98, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccc(F)cc3)N2)c1O
InChIKey: ZIPWDWVAJAFUJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.87, ALogP 3.01, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]c(C(=O)O)n2)cc1C#N
InChIKey: XVIRJWZPFCCAGB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 271.28, ALogP 2.43, HBA 4, HBD 2, PSA 99, QED 0.89
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2F)nc1C#N
InChIKey: ODGPDTHYRQCSNH-GGAORHGYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.62, ALogP 5.05, HBA 5, HBD 2, PSA 101.88, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)c(F)c1
InChIKey: BQFBEPKOWMVSIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.29, ALogP 6.65, HBA 3, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1C
InChIKey: CWUVABYUWKTUJL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 457.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.55, ALogP 4.09, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: LVRIABKHDNHPTO-FQEVSTJZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 536.38, ALogP 4.65, HBA 6, HBD 1, PSA 94.84, QED 0.33
Compound (SMILES): CN1CCN(CCCOc2cccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)CC1
InChIKey: KWEHZNNQKZTKJN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant N-terminal His6-tagged human TrkA (440 to end residues) expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.95, ALogP 5.67, HBA 5, HBD 1, PSA 40.63, QED 0.44
Compound (SMILES): N#Cc1ccc(C(C(N)=O)N2CCC2c2ccc(Cl)cc2)cc1
InChIKey: HJVJIZUPAQKKKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 325.8, ALogP 3.19, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc6c(c5)OCCO6)CO[C@@H]43)c2n1
InChIKey: BYULKEUZKCMARG-QNMIOERPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.52, ALogP 2.17, HBA 9, HBD 2, PSA 104.19, QED 0.51
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: MLJSLUPFTZFDRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1
InChIKey: YQTBVWRUXSTGRF-QFIPXVFZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 575.42, ALogP 5.13, HBA 6, HBD 2, PSA 110.63, QED 0.25
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCCc3ccccc3)nc2n1
InChIKey: CTQBPHQGRJLGCP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.46, ALogP 4.65, HBA 6, HBD 1, PSA 55.11, QED 0.49
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: YRTQLIULUQYXGU-GMAHTHKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.53, ALogP 5.17, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C(=O)[O-])(n2cc(Cc3ccccc3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
InChIKey: QRPJRNVNSXIHIS-RXHLSFCXSA-M
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to recombinant human CD22d1-3-Fc expressed in 293T cells by surface plasmon resonance assay
Measurement: Kd = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 675.69, ALogP -0.31, HBA 12, HBD 8, PSA 236.59, QED 0.09
Compound (SMILES): CN(CCC(N)COc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: ZTVHTGNJGLCESM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.33, ALogP 3.42, HBA 5, HBD 1, PSA 96.42, QED 0.67
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(F)c1
InChIKey: MWFRGJZEWIWENB-ZBFVOTQZSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): COc1ccc2cccc(/C=C/c3n[nH]c(=O)o3)c2c1
InChIKey: FYCHMJRHAXMZRI-SOFGYWHQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 268.27, ALogP 2.7, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Cl.NCCOC(=O)SCc1ccccc1
InChIKey: GESUGTUKCCMNQN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.29, ALogP 2.02, HBA 4, HBD 1, PSA 52.32, QED 0.77
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: QOKCSBGEHUAIKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.61, ALogP 2.84, HBA 4, HBD 1, PSA 62.89, QED 0.55
Compound (SMILES): COCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XQMIOHNVVXLSKM-XKLVTHTNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.42, ALogP 0.1, HBA 11, HBD 5, PSA 181.31, QED 0.31
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCOCC1
InChIKey: YGZVFEAVMKDQGV-XRRTUJGPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.62, ALogP 1.81, HBA 8, HBD 2, PSA 120.75, QED 0.33
Compound (SMILES): N#Cc1cn(C2CCCC2)c2cc(-c3noc(=O)[nH]3)ccc12
InChIKey: XYAVSTFEUBTVMF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 294.31, ALogP 2.97, HBA 5, HBD 1, PSA 87.61, QED 0.79
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cccc(C5CCN(C)CC5)c4)cc3c2)n1
InChIKey: AZVGDWMIWNETNG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.
Measurement: EC50 = 6554 nM (pChEMBL 5.179999828338623)
Descriptors: MW 480.62, ALogP 5.57, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)nc2-c2ccccc2O)cc1
InChIKey: GWSNBODLEILIJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 32140 nM (pChEMBL 4.489999771118164)
Descriptors: MW 392.44, ALogP 2.95, HBA 6, HBD 2, PSA 111.1, QED 0.55
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1cnn2ccccc12
InChIKey: VARHZJVBOVJDPK-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.81, ALogP 2.61, HBA 6, HBD 2, PSA 67.14, QED 0.77
Compound (SMILES): CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYNAHCKXSBKYTA-FRJWGUMJSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 416.42, ALogP -1.79, HBA 12, HBD 4, PSA 191.78, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1
InChIKey: NWZSBYIRQZSLOV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 594, ALogP 6.96, HBA 9, HBD 2, PSA 119.24, QED 0.2
Compound (SMILES): CCNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: WMKQKCZJMSQJLS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.51, ALogP 2.67, HBA 8, HBD 3, PSA 117.04, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3-c3cnn(C)c3)c3ncnc(N)c23)cc1F
InChIKey: YTLRLUKTTWRSNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.51, ALogP 3.4, HBA 11, HBD 1, PSA 131.56, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: LLAKCHSBOWDWHI-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.62, ALogP 8.31, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: DQJGSYYODPDXOU-FSRXPCKUSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 3511.16
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1-c1ccnnc1
InChIKey: ZYRQHVIUTUPUQS-OAHLLOKOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.46, ALogP 4.14, HBA 7, HBD 3, PSA 115.2, QED 0.42