lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(OCc3nccs3)n2)n1
InChIKey: MXDSMAKZLMOQFO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE10 inhibitor, which can be any compound that is present at 5,000 times its Ki value in the assay described as follows, such as papaverine (see Siuciak, et al. Neuropharmacology (2006) 51:386-396; Becker, et al. Behav Brain Res (2008) 186(2):155-60; Threlfell, et al., J Pharmacol Exp Ther (2009) 328(3):785-795), 2-{4-[pyridin-4-yl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline succinic acid or 2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]quinoline succinic acid (see Schmidt, et al. J Pharmacol Exp Ther (2008) 325:681-690; Threlfell, et al., J Pharmacol Exp Ther (2009) 328(3): 785-795). 0% of inhibition is determined by using DMSO (1% final concentrations). A Labcyte Echo 555 (Labcyte, Sunnyvale, Calif.) is used to dispense 200 mL from each well of the titration plate to the 384 well assay plate. A solution of enzyme (1/7000 dilution from aliquots; sufficient to produce 20% substrate conversion) and a separate solution of FAM-labeled cAMP PDE from Molecular Devices (product # R7506), at a final concentration of 50 nM are made in the assay buffer (10 mM Tris HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3 0.01% Tween-20, and 1 mM DTT). The enzyme is added to the assay plates by the addition of 10 μL of enzyme solution to each well, shaken to mix and incubated at room temperature for 60 minutes. The substrate is then added to the assay plates by the addition of 10 μÎ¼L of substrate solution to each well, shaken to mix, and incubated at room temperature for 60 minutes. A binding solution is then made from the kit components, comprised of 80% Solution A, 20% Solution B and binding reagent at a volume of 1/600 the total binding solution. The enzymatic reaction is stopped by addition of 60 lit of the binding solution to each well of the assay plates and the plates are sealed and shaken for 10 seconds. The plate was incubated at room temperature for at least one hour prior to determining the fluorescence polarization (FP).
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 473.57, ALogP 3.2, HBA 11, HBD 0, PSA 99.67, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#N)cc1C21N=C(N)N(CCc2nccs2)C1=O
InChIKey: BZSMKDJXXLAPBP-DRXONWLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.55, ALogP 2.74, HBA 7, HBD 1, PSA 104.6, QED 0.8
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncc([N+](=O)[O-])cc1C(F)(F)F)CC2
InChIKey: ISMANKQARRHHNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.47, ALogP 6.29, HBA 7, HBD 1, PSA 97.08, QED 0.23
Compound (SMILES): CC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIKey: FNWXWFUCJHXEBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: A recombinant GST-hSYK fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-SYK (Carna Biosciences #08-176) (5 μM final concentration) was incubated with various concentrations of the inhibitor diluted in DMSO (0.1% final concentration) for 10 minutes at room temperature in 15 mM Tris-HCl (pH 7.5), 0.01% tween 20, 2 mM DTT in 384 well plate format. To initiate the reaction the biotinylated substrate peptide (250 nM final concentration) that contains the phosphorylation site for Syk was added with magnesium (5 mM final concentration) and ATP (25 μM final concentration). Final volume of the reaction was 10 μL. Phosphorylation of the peptide was allowed to proceed for 45' at room temperature. To quench the reaction and detect the phosphorylated product, 2 nM of a Europium-anti-phosphotyrosine antibody (Perkin Elmer #AD0161) and 70 nM SA-APC (Perkin-Elmer #CR130-100) were added together in 15 mM Tris pH 7.5, 40 mM EDTA, 0.01% tween 20. Final volume of the quenching solution was 10 μL. The resulting HTRF signal was measured after 30 minutes on an EnVision (Perkin-Elmer) reader using a time-resolved fluorescence protocol.
Measurement: IC50 = 528.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.34, ALogP 5.11, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc2ccccn12
InChIKey: VBRNPACCSYLXRZ-MGPUTAFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE FRET Assay: The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.4, ALogP 3.86, HBA 6, HBD 2, PSA 94.01, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)OC2CCN(c3ncc(CO)s3)CC2)CC1
InChIKey: ZFKNBJFIBYHAKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: LANCE Ultra cAMP Assay: The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated cAMP production utilizing a LANCE Ultra cAMP kit (PE #TRF0263) in CHO cells expressing human H3 receptors (GenBank: BC096840; Strausberg R L et al, Proc. Natl. Acad. Sci. U.S.A. 99(26), 16899-16903; 2002).Protocol:1. Preparation of the stimulation buffer (30 ml): 29.4 ml HBSS (GIBCO #14025), 150 ul 1 M HEPES (GIBCO #15630), 30 ul 500 mM IBMX (CALBIOCHEM #410957) and 400 ul 7.5% BSA (GIBCO #10438-026).2. Preparation of assay plate: Different concentrations of the compounds of the invention (0.01-1000 nM), H3 positive controls and cAMP calibration standards; 3 mM Forskolin (CALBIOCHEM #344270); 5 uM (R)-alpha-methylhistamine (H3 receptor agonist); 1% DMSO (SIGMA #D2650); total volume: 95 nl.3. Preparation of the cell solution: Collect cells with stimulation buffer, final density: 100,000 cells/ml.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 368.5, ALogP 1.77, HBA 7, HBD 1, PSA 69.14, QED 0.87
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIKey: XEDIJSKLNXIAPH-AATRIKPKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 665.79, ALogP 7.34, HBA 9, HBD 4, PSA 143.93, QED 0.08
Compound (SMILES): Cc1cc(C)c2nc(N3CCN[C@@H](C)C3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: IHCARWJAHOHGGS-FQEVSTJZSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 498.61, ALogP 5.05, HBA 6, HBD 3, PSA 82.18, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2ncnc3nc(-c4ccnc5cc(Cl)ccc45)[nH]c23)C[C@@H]1O
InChIKey: UOMMKNUCTZGYRT-IETSOEAISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.93, ALogP 1.96, HBA 9, HBD 3, PSA 166.2, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)[C@H](O)[C@@H]1O
InChIKey: RUHJKRPGNBYWRN-DRLYGMLMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.51, ALogP 0.32, HBA 9, HBD 5, PSA 159.69, QED 0.41
Compound (SMILES): NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CNc1ccccc1-2
InChIKey: FZHMURNLFYWAIJ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant N-terminal His6-tagged IKK1/C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus infected insect cells using biotinylated IkappaBalpha peptide as substrate in presence of [gamma-33P]-ATP after 30 mins by resin-based scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 369.41, ALogP 1.21, HBA 6, HBD 3, PSA 133.1, QED 0.64
Compound (SMILES): OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1
InChIKey: WRDVWZZVGHSXQB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.56, ALogP 4.07, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): OC(COc1cccc(-c2ccc3c(c2)OCO3)c1)CN1CCc2ccccc2C1
InChIKey: BTGKIVTXNZUPCZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 403.48, ALogP 3.88, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: ZXYCQQUTZMYJFK-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 626.81, ALogP 6.12, HBA 8, HBD 2, PSA 89.52, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2cc3c(cc2F)CNC3=O)c2ccc(OC)c(OC)c2)c1
InChIKey: BPIJQVAKJCDFPD-PDDLMNHVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 668.74, ALogP 4.96, HBA 9, HBD 3, PSA 152.37, QED 0.27
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCC(N4CCCC4)CC3)nc2c1
InChIKey: LDHXAKDEJVSJPT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.67, ALogP 6.01, HBA 6, HBD 2, PSA 73.39, QED 0.3
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: WZEIBYHOKZVUHU-ZHACJKMWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 535.61, ALogP 3.25, HBA 9, HBD 1, PSA 121.16, QED 0.34
Compound (SMILES): O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCC1
InChIKey: YYDGPHUNDKHTFB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 2.95, HBA 8, HBD 2, PSA 99.41, QED 0.38
Compound (SMILES): Cc1cn(C)c2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc12
InChIKey: PVXUEBUTUWUHMR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 4.95, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
InChIKey: QQNKXZDYMLIRPU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 559.06, ALogP 5.24, HBA 10, HBD 2, PSA 133.61, QED 0.3
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Br)c34)n(-c3ccccc3)c(=O)c12
InChIKey: DWMUVKKJRVWDLP-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 474.36, ALogP 5.51, HBA 5, HBD 2, PSA 75.6, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: FLBJHSOKPQRIRG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.47, ALogP 3.85, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: DMWLNIKQERRLLK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 412.54, ALogP 4.07, HBA 5, HBD 2, PSA 53.32, QED 0.5
Compound (SMILES): Cn1cncc1C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIKey: JPOGNNUFNZPYTC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 2.47, HBA 6, HBD 2, PSA 79.62, QED 0.63
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: CUGPAWBXPURXLJ-SFTDATJTSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 544.63, ALogP 0.85, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.Cl
InChIKey: STEQOHNDWONVIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): N=C(N)Nc1ccc(CC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: CWHBGPSHRUIMTO-DQEYMECFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.68, ALogP 2.14, HBA 6, HBD 6, PSA 194.78, QED 0.14
Compound (SMILES): Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIKey: FTPFZJMAJIPMNS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.51, ALogP 5.4, HBA 5, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccccc4-c4ccccc4)nc23)C[C@@H]1O
InChIKey: IOYFJTJXBYRHPS-FCEWJHQRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.55, ALogP 2.46, HBA 8, HBD 4, PSA 156.11, QED 0.31
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccs1)c1cccnc1
InChIKey: VGDQFKVPSRQWAE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.5, ALogP 4.45, HBA 5, HBD 2, PSA 86.29, QED 0.44
Compound (SMILES): Cc1cccc2cc([C@@H](C)Nc3ncnc4[nH]cnc34)n(C3CC3)c(=O)c12
InChIKey: XKHASMAALGBCSO-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.48, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2cc(C)ccc2n1
InChIKey: CEBJESRRIUGTQQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 5285 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.37, ALogP 6.15, HBA 5, HBD 3, PSA 78.94, QED 0.32
Compound (SMILES): O=C(COc1cccc2cccnc12)NC[C@H](O)CN1CCc2ccccc2C1
InChIKey: ZVCIZCPAJITPQB-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 391.47, ALogP 2.15, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4cccc5c4oc4ccccc45)nc23)C[C@@H]1O
InChIKey: GQNADCYVWTYYAY-AHIWAGSCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 494.53, ALogP 2.69, HBA 9, HBD 4, PSA 169.25, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc3ccc(F)cn3c2CC(=O)N(C)C)cc1
InChIKey: PZCZTZBJZZNGCF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of human recombinant GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells assessed as potentiation of of GABA induced chloride currents treated every 60 secs measured for 7 secs by electrophysiological method
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.36, ALogP 3.08, HBA 3, HBD 0, PSA 37.61, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)cc(C)c2n1
InChIKey: KZMLIYOBZQKJLS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.5, ALogP 5.29, HBA 5, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): Cn1ccnc1-c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: LRUSRUIYLHEVPD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.51, ALogP 2, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): OC(COCc1ccncc1)CN1CCc2ccccc2C1
InChIKey: ZQUJLYOROJEKOA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.02, HBA 4, HBD 1, PSA 45.59, QED 0.89
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccccc3)c([C@H](C)Nc3ncnc(N)c3C#N)nn12
InChIKey: DRRMMQNCJUUQBP-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 386.42, ALogP 2.21, HBA 9, HBD 2, PSA 126.92, QED 0.55
Compound (SMILES): COC[C@@H]1CCCN1c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: IYEJJBLTNPJACX-DEOSSOPVSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3154 nM (pChEMBL 5.5)
Descriptors: MW 499.59, ALogP 5.56, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): O=C(COc1cccc(CN2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1
InChIKey: DDCPLHJCLVYEGJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.56, ALogP 1.43, HBA 6, HBD 2, PSA 74.27, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)CCCNC(=N)N)cc2)C(=O)O)cc1
InChIKey: VGNCAQNFUDPWNT-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.66, ALogP 1.16, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIKey: IQOXVADYZAROMQ-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): OC(CNc1cc(-c2ncc3ccn(C4CCNCC4)c3n2)ccn1)CN1CCc2ccccc2C1
InChIKey: ICEKRFYVADUYCB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 483.62, ALogP 3.25, HBA 8, HBD 3, PSA 91.13, QED 0.37
Compound (SMILES): C=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: GOGYIQLIDQSVSG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.95, ALogP 5.25, HBA 6, HBD 2, PSA 83.04, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: BXPJPICORRAXTC-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta/p85alpha coexpressed in baculovirus infected Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.91, ALogP 3.76, HBA 7, HBD 2, PSA 107.31, QED 0.43
Compound (SMILES): OCc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: CLOWIJOJEXRSDS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 389.5, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.65
Compound (SMILES): OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1
InChIKey: OPPYETVGOHOJBN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 359.47, ALogP 4.15, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CN(C)c1ccc2cccc(OCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2n1
InChIKey: NQYRQXHXODTULO-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 2.21, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Cc1cccc2c1CN(CC(O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2
InChIKey: LGGKNRLZAALTHC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 427.55, ALogP 4.35, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3ccc(F)cn3c2CC(=O)N(C)C)cc1
InChIKey: PZCZTZBJZZNGCF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human recombinant GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells assessed as potentiation of of GABA induced chloride currents treated every 60 secs measured for 7 secs by electrophysiological method
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.36, ALogP 3.08, HBA 3, HBD 0, PSA 37.61, QED 0.75
Compound (SMILES): CC[C@H](C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)[C@@H](C)O)cc1
InChIKey: LCBZOXVLGQUABM-AYMMHLMVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)[C@H]2CCCN2)cc1
InChIKey: NRFNHEBMTNEUEI-CDNPAEQRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 380.53, ALogP 4.43, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3C(C)C)nc1
InChIKey: NZSBFLDDHJCIGA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.49, ALogP 4.02, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): COCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)NCc3cnc(C)cn3)cc21
InChIKey: UOCBAYMOOQWGMJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.08, HBA 7, HBD 1, PSA 94.82, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CCC(C)C)nc1
InChIKey: JYDDCTCHITXHNX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CCC(C)C)nc1
InChIKey: HNBMXRXUZXPWRO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: MPNBZJLDZOIHAR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 448.53, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: RFDNTGJGXJPZQD-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.48, ALogP 3.57, HBA 5, HBD 2, PSA 80.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3Cc2ccccc2)nc1
InChIKey: ZGTPQWKCFJTKSE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.53, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(F)(F)F)nc1
InChIKey: BXVWDGLBZGTWFI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.43, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CC(F)(F)F)nc1
InChIKey: AMMKRLXQCYUPAB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.43, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2)nc1
InChIKey: STJSWDOVKNKFNU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.5, ALogP 4.42, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2)nc1
InChIKey: SKYSBAMGUGFUJU-INIZCTEOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.46, ALogP 3.51, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: KQUKOBIYBROAEB-KWPBYZGPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 481.68, ALogP 4.95, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)CC(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: ZHXHXZOEKUOZBT-WRPORANGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 481.68, ALogP 4.95, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: DNPVFKNEACMXLY-NUMWWEBUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.64, ALogP 4.33, HBA 4, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)[C@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: KQUKOBIYBROAEB-KCRFJLTKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 481.68, ALogP 4.95, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: QCKPKLARKJPDIF-NUQXOKIRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.6, ALogP 3.93, HBA 4, HBD 3, PSA 93.45, QED 0.47
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FAAXINXQFMQPCE-NUMWWEBUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.65, ALogP 4.56, HBA 4, HBD 3, PSA 93.45, QED 0.4
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)CC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: DQBNMBXDIFRRKG-KLZVSMTBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.63, ALogP 4.32, HBA 4, HBD 3, PSA 93.45, QED 0.42
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)CCC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: NGBWIDCSLVVVRR-NUMWWEBUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.65, ALogP 4.71, HBA 4, HBD 3, PSA 93.45, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)[C@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: KQUKOBIYBROAEB-DJOSYIFOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.68, ALogP 4.95, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCC(C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: YIQYABMYTRYKAE-GNKLEABSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.66, ALogP 6.1, HBA 3, HBD 2, PSA 50.36, QED 0.37
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCc2ccncc2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: RQDAPMMHLZTJCV-POYSAHEBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.63, ALogP 5.65, HBA 4, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCc2ccccn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: OTFJZTOJWLNQRE-POYSAHEBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.63, ALogP 5.65, HBA 4, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCc2cc[nH]n2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WQKPZLQEUSGKPD-ZVTMKPAUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.61, ALogP 4.98, HBA 4, HBD 3, PSA 79.04, QED 0.34
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCc2c[nH]c3ccccc23)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: PZBJLFKNWRWHON-VIURAIIHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.68, ALogP 6.73, HBA 3, HBD 3, PSA 66.15, QED 0.19