lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCC(O)c4ccccn4)nc23)N1
InChIKey: JSPKYDAABDFAKP-QPEQYQDCSA-N
Target: Casein kinase II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P67870
Assay: Inhibition Assay: 5 uM ATP: Test compounds dissolved and diluted in DMSO (2 μl) were added to a reaction mixture comprising 10 μl of 5× Reaction Buffer (40 mM MOPS pH 7.0, 5 mM EDTA), 10 μl of recombinant human PIM2 solution (4 ng PIM-2 dissolved in dilution buffer (20 mM MOPS pH 7.0; EDTA 1 mM; 5% Glycerol; 0.01% Brij 35; 0.1%; 0.1% 2-mercaptoethanol; 1 mg/ml BSA)) and 8 ul of water. Reactions were initiated by the addition of 10 ul of ATP Solution (49% (15 mM MgCl2; 5 uM ATP) 1% ([γ-33P]ATP: Stock 1 mCi/100 μl; 3000 Ci/mmol (Perkin Elmer)) and 10 ul of substrate peptide solution (RSRSSYPAGT (SEQ ID NO.: 6), dissolved in water at a concentration of 1 mM), Reactions were maintained for 10 min at 30° C. The reactions were quenched with 100 ul of 0.75% Phosphoric acid, then transferred to and filtered through a Phosphocellulose filter plate (Millipore, MSPH-N6B-50). After washing each well 4 times with 0.75% Phosphoric acid, scintillation fluid (20 uL) was added to each well and
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 421.42, ALogP 0.42, HBA 10, HBD 5, PSA 158.46, QED 0.27
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2ccn[nH]2)c1
InChIKey: NSJACFBXQYPONP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the compound pre-diluted with 10 μL of ATP (20 μM ATP with 0.1 μCi [γ-33P]-ATP) with the phospho-acceptor peptide poly[Ala6Glu2LysHBr5Tyr1]=polyAEKY) in 20 mM Tris/HCl pH 7.5, 1 mM DTT, 10 mM MgCl2, 0.01 mM Na3VO4, 50 mM NaCl. 10 μL of enzyme (ranging between 5 nM to 20 nM) was added to initiate the reaction. Pre-incubation of enzyme with compounds (when stated) was performed by exposing the enzyme to compounds prior to addition of the substrate mixture (ATP and/or peptide substrate). After 15 min at room temperature, the reaction was stopped by the addition of 50 μL 125 mM EDTA, and the peptide-bound 33P separated on filter-plates (PVDF or MAIP; Millipore, Volketswil, Switzerland) prepared according to the manufacturer's instructions. Filter-plates were washed 3× with 0.5% H3PO4, followed by addition of 30 μL scintillation cocktail (Microscint, Perkin Elmer) per well and then analysed in a TopCount NXT scintillation counter (Perkin Elmer).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.85, ALogP 3.32, HBA 6, HBD 3, PSA 103.37, QED 0.48
Compound (SMILES): Cc1nc(C(C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3(F)COC3)cn2)no1
InChIKey: ZCRRCEOPNJGSBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: cAMP Assay: CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with flat clear bottom (Corning Costar #3904) in DMEM (Invitrogen No. 31331), 1×HT supplement, with 10% fetal calf serum and incubated at 5% CO2 and 37° C. in a humidified incubator. The growth medium was exchanged with Krebs Ringer Bicarbonate buffer with 1 mM IBMX and incubated at 30° C. for 30 min. Compounds were added to a final assay volume of 100 μl and incubated for 30 min at 30° C. Using the cAMP-Nano-TRF detection kit the assay (Roche Diagnostics) was stopped by the addition of 50 μl lysis reagent (Tris, NaCl, 1.5% Triton X100, 2.5% NP40, 10% NaN3) and 50 μl detection solutions (20 μM mAb Alexa700-cAMP 1:1, and 48 μM Ruthenium-2-AHA-cAMP) and shaken for 2 h at room temperature. The time-resolved energy transfer is measured by a TRF reader (Evotec Technologies GmbH), equipped with a ND:YAG laser as excitation source. The plate is measured twice with the excitation at 355 nm and at the emission with a delay of 100 ns and a gate of 100 ns, total exposure time 10 s at 730 (bandwidth 30 nm) or 645 nm (bandwidth 75 nm), respectively. The FRET signal is calculated as follows: FRET=T730-Alexa730-P(T645-B645) with P=Ru730-B730/Ru645-B645, where T730 is the test well measured at 730 nM, T645 is the test well measured at 645 nm, B730 and B645 are the buffer controls at 730 nm and 645 nm, respectively. cAMP content is determined from the function of a standard curve spanning from 10 μM to 0.13 nM cAMP.
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.41, ALogP 3.35, HBA 7, HBD 1, PSA 99.37, QED 0.61
Compound (SMILES): COc1cc(CN(CC2CC2)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: UBFQUEJRKRXITC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Radioligand Binding Assay: The composition of the binding assay buffer is determined in a course of detailed optimization procedure. This resulted in a binding assay buffer constituted by the following components: 25 mM Hepes (pH=7.4), 5 mM MgCl2, 1 mM CaCl2, 100 mM NaCl, supplemented with 0.1% of protease free BSA (as a final concentration). Competition binding assay is performed using 125I-CXCL10 (PerkinElmer, NEX348, specific activity 2200 Ci/mmol) radioligand in a final concentration of 50-70 pM. The nonspecific binding is defined by 150 pM of hr-CXCL10 (R&D Systems, Cat No 266-IP). The total assay volume is equal to 150 ul and contained 1% of DMSO (final concentration). Binding reaction is initiated by adding of membranes (10-20 ug proteins, approximately 5x105 cell equivalents) to the reaction mixture. After 60 minutes of incubation at 25° C. the reaction is terminated by rapid filtration over GF/B glass fibre filters that are pre-soaked with 0.5% polyethyleneimine (Fluka Analytical, P3143) for 1 hour, using a Skatron cell harvester device. Filters then are washed with 8 ml of ice-cold wash buffer (modified binding buffer in which BSA is omitted and the concentration of NaCl is adjusted to 500 mM concentration). The radioactivity retained on the filters is measured by a Wizard 1470 Automatic Gamma counter.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 576.48, ALogP 4.37, HBA 8, HBD 1, PSA 103, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCCC3)cc2C(N)=O)cc1
InChIKey: SNAWVGQQQYTEPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at room temperature for 120 minutes. At the end of the incubation, 20 uL of 2x stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.49, ALogP 2.7, HBA 7, HBD 2, PSA 130.87, QED 0.76
Compound (SMILES): CCC(CC)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(O)c1)C2)Cc1ccccc1
InChIKey: FJXWTJUNKCQCBH-OOSCYNTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in cell membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 434.62, ALogP 5.57, HBA 3, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2
InChIKey: PVTULUVLDWPSFD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 530.92, ALogP 4.1, HBA 8, HBD 2, PSA 126.93, QED 0.41
Compound (SMILES): CNC1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIKey: APVCXDOLTZBQAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at room temperature for 120 minutes. At the end of the incubation, 20 uL of 2x stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.43, ALogP 2.64, HBA 6, HBD 3, PSA 108.76, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC2CCN(C(=O)C3CC3)C2)cc1)N1Cc2ccncc2C1
InChIKey: SLHUTUPTISMNHP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : Probe 2:The assay was carried out in 18 uL low volume plates (Owens Corning) in reaction buffer (50 mM HEPES (NaOH), pH 7.5, 100 mM NaCl, 10 mM MgCl2, 1 mM DTT, 1% Glycerol) using 6.8 nM recombinant, human, C-terminally-His tagged NAMPT, 1 nM Tb-anti-His antibody (Invitrogen, Cat #PV5895), and 200 nM probe (Oregon Green 488-conjugated APO0866; A-1287128.0. Plates were covered, and reactions were carried out for 2-3 hours. Plates were read with Envision (Laser Lantha low volume protocol) after 2 to 3 hours. Excitation was carried out at 337 nm, and the ratio of emission of Oregon Green (520 nm) to terbium (492 nm) was determined and used to calculate IC50 values of test compounds.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 392.46, ALogP 3.02, HBA 4, HBD 1, PSA 74.77, QED 0.87
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)NO
InChIKey: CDTJUAMUMLOLCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition Assay: The inhibitions of activities of HDAC enzymes by the compounds N1'-[3-fluoro-4-[[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluoro phenyl)cyclopropane-1,1-dicarboxamide prepared in Example 9 and N1'-[3-fluoro-4-[[7-[6-(hydroxyamino)-6-oxohexyloxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluo rophenyl)cyclopropane-1,1-dicarboxamide prepared in Example 13 were measured by Reaction Biology Corporation (Reaction Biology Corp., One Great Valley Parkway, Suite 2, Malvern, PA 19355, USA . http://www.reactionbiology.com/pages/hdac.htm). The HDAC enzymes tested include the following 11 HDAC isoforms: HDAC1, HDAC2, HDAC3, HDAC4, HDAC5, HDAC6, HDAC7, HDAC8, HDAC9, HDAC10 and HDAC11.Specific steps were as follows: The compound of the present invention was dissolved in dimethyl sulfoxide (DMSO) to make a stock solution of 10 mM. The stock solution was diluted in 4-fold series starting from 10 mM to prepare 10 different dosages.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.64, ALogP 6.12, HBA 8, HBD 4, PSA 148.11, QED 0.06
Compound (SMILES): O=S(=O)(Nc1cc(OC(F)(F)F)cc2cccnc12)c1ccccn1
InChIKey: NJUBPLJXHGVVIN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.32, ALogP 3.33, HBA 5, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIKey: CBUHNAXRNMOVOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA): The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 uM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat#G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat #RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 780.71, ALogP 7.41, HBA 6, HBD 0, PSA 93.22, QED 0.17
Compound (SMILES): COc1ccc(/C=C2\CN(C(=O)c3cc[nH]n3)Cc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIKey: LZHBEWVNDSYHAE-OGTCDWKQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor transfected in HEK293 cells assessed as increase of forskolin-induced cAMP production incubated for 30 mins followed by d2 labeled cAMP addition measured after 60 mins by HTRF assay
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 627.53, ALogP 6.6, HBA 6, HBD 2, PSA 105.14, QED 0.21
Compound (SMILES): O=C1NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccc(Cl)cc2)=C1c1nn[nH]n1
InChIKey: DHEBRAFLSIKMSW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT LCMS Assay: The MGAT enzyme reactions were performed in CORNING Falcon 96-well Polypropylene plates, in a total volume of 60 uL of 50 mM Potassium Phosphate buffer pH 7.4, containing a final concentration of 100 uM 2-oleoylglycerol, 15 uM oleoyl-Coenzyme A and 0.0013 ug/uL Human or Mouse MGAT-2 or 0.0026 ug/uL Rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 uL of ice cold methanol containing 1 ug/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters Symmetry C8, 50x2.1 mm column, was used for the chromatography of enzyme products.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 545.87, ALogP 5.46, HBA 5, HBD 2, PSA 92.79, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(O)CCNCC5)c4)nc3c2)c1
InChIKey: LLLHXFXUIWPWMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.63, ALogP 4.17, HBA 9, HBD 2, PSA 97.56, QED 0.34
Compound (SMILES): COc1cc2cc(CO)cc(O)c(=O)c2c(O)c1O
InChIKey: YBKGUAGUNGRAGO-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 264.23, ALogP 0.82, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CC(C)n1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: RUJDDZBACGRVLA-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 441.58, ALogP 5.08, HBA 5, HBD 1, PSA 50.52, QED 0.43
Compound (SMILES): CN(C)c1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1
InChIKey: UXVJKYJPMWNGDM-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 404.51, ALogP 3.01, HBA 6, HBD 1, PSA 61.72, QED 0.65
Compound (SMILES): O=C(CNc1ccccc1)NCC(O)CN1CCc2ccccc2C1
InChIKey: HXTPDIPRABNALG-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 339.44, ALogP 1.63, HBA 4, HBD 3, PSA 64.6, QED 0.72
Compound (SMILES): CN1CCC(n2cnc3ccc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)cc32)C1
InChIKey: MDDRTMKQCBUPQO-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 482.63, ALogP 3.81, HBA 7, HBD 2, PSA 69.45, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OCC(O)CN2CCc3ccccc3C2)CC1
InChIKey: UUOQXUZXSPUQJL-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 390.52, ALogP 2.82, HBA 5, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1
InChIKey: BUTHRHISDJBKQI-WUKNDPDISA-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 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 497.62, ALogP 6.76, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): C[C@H](Nc1nc(N(C)C)nc2cc(I)ccc12)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: RYJMZJWHOSUXOV-AWEZNQCLSA-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 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 572.84, ALogP 5.77, HBA 6, HBD 2, PSA 83.04, QED 0.23
Compound (SMILES): Cl.O=C(O)C(Cc1ccc2cc(OCCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: AKUCSPKVCRDBCT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at GP2b/GP3a receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by ADP addition by aggregometric method
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 590.54, ALogP 3.64, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): O[C@H](COc1cccc(-c2cccc3cccnc23)c1)CN1CCc2ccccc2C1
InChIKey: ARGAUQJHHDVCOA-DEOSSOPVSA-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 410.52, ALogP 4.7, HBA 4, HBD 1, PSA 45.59, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: CBOQOFDHFUZVKP-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 426.48, ALogP 2.87, HBA 8, HBD 2, PSA 111.85, QED 0.46
Compound (SMILES): Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21
InChIKey: CKESWOOUZHJKRD-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 402.5, ALogP 2.79, HBA 6, HBD 3, PSA 82, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4O)ccc3o2)cc1)c1ccccc1O
InChIKey: MQSXHBAZDADJCA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): Cn1cnc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
InChIKey: GGYYYQSZDMZZHY-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 415.5, ALogP 2.83, HBA 7, HBD 1, PSA 76.3, QED 0.52
Compound (SMILES): Cc1ccncc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIKey: ZNLSZUKVWJMAPR-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 374.48, ALogP 3.86, HBA 4, HBD 1, PSA 45.59, QED 0.71
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2Cl)c(C(C)(C)c2c(Cl)cccc2Cl)n1
InChIKey: PCAWBEDTJCPNOG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 625.98, ALogP 7.09, HBA 6, HBD 2, PSA 92.42, QED 0.23
Compound (SMILES): NC(=O)c1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIKey: BIRSFMKFCWSZBL-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 353.42, ALogP 0.93, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: DMQFCUWVLLDEMY-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 4.5, HBA 9, HBD 3, PSA 146.32, QED 0.31
Compound (SMILES): NSOOc1ccc(-n2nc(C(N)=O)c3c2-c2cc(F)ccc2OC3)cc1
InChIKey: KZPDTYVBHDGHGL-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 <= 10000 nM (pChEMBL 5)
Descriptors: MW 388.38, ALogP 2.5, HBA 8, HBD 2, PSA 114.62, QED 0.3
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCOCC2)cc1
InChIKey: ZKGCMLHCPDHWHX-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 410.51, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.73
Compound (SMILES): CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21
InChIKey: GYRHDNTZFGYPMR-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 411.5, ALogP 1.43, HBA 6, HBD 2, PSA 74.27, QED 0.72
Compound (SMILES): CN(c1ncnc2[nH]c(-c3cccc4ccccc34)nc12)[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: UVZLFPGKCNIAIR-DAYGRLMNSA-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 468.54, ALogP 1.97, HBA 8, HBD 3, PSA 147.32, QED 0.39
Compound (SMILES): Cl.O=C(NC(Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O)c1ccc(F)cc1
InChIKey: VUAXJQHKDCCVBC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at GP2b/GP3a receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by ADP addition by aggregometric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 479.55, ALogP 3.08, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): Cn1cnc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)n3)cc21
InChIKey: IMNRNGPNMBEOKH-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 413.53, ALogP 3.47, HBA 6, HBD 2, PSA 66.21, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: SHVGRMFEMNTSGR-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 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): O=C1C2=C(OC3=CC=CCC13)C([N+](=O)[O-])=CCC2
InChIKey: LDKIMXQNFXVIQF-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 using RRADDSDDDDD as substrate after 10 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.23, ALogP 2.25, HBA 4, HBD 0, PSA 69.44, QED 0.52
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(C(C)C)c(=O)c12
InChIKey: NCOOLRRVEOHXRV-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 3.73, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIKey: AYNKQBHTSYXMAE-OAHLLOKOSA-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 416.49, ALogP 2.39, HBA 8, HBD 2, PSA 111.85, QED 0.5
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIKey: CSKGABYRYAQXFX-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 = 4191 nM (pChEMBL 5.380000114440918)
Descriptors: MW 580.63, ALogP 6.32, HBA 6, HBD 2, PSA 73.39, QED 0.24
Compound (SMILES): C[C@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YWWLWDAESJEEKP-HNNXBMFYSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.93, ALogP 4.66, HBA 6, HBD 2, PSA 102.9, QED 0.4
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccccc4Cl)nc23)C[C@@H]1O
InChIKey: YKTNFMDCYQYTIZ-CWSCBRNRSA-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 438.9, ALogP 1.44, HBA 8, HBD 4, PSA 156.11, QED 0.45
Compound (SMILES): COc1cccc2c1CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2
InChIKey: CDVGOVSUKKEHDR-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 410.56, ALogP 3.53, HBA 5, HBD 2, PSA 53.96, QED 0.66
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12
InChIKey: PAUXJRUOCRBJHR-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubated for 20 mins followed by tracer addition and incubated in dark for 60 mins by FRET-based Lanthascreen assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 340.81, ALogP 3.78, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ncccc43)ncn2)nc1
InChIKey: YTWDOCYUHJCFCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 376.42, ALogP 2.29, HBA 9, HBD 1, PSA 93.88, QED 0.53
Compound (SMILES): O=C(COc1ccccc1-c1c[nH]cn1)NCC(O)CN1CCc2ccccc2C1
InChIKey: KZQXNLRCGZXBPN-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 406.49, ALogP 1.99, HBA 5, HBD 3, PSA 90.48, QED 0.53
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIKey: WHTDAHRBXMCQQF-INIZCTEOSA-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 420.48, ALogP 4.62, HBA 6, HBD 2, PSA 99.39, QED 0.44
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: FTZSARBIZHYTRE-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 = 3194 nM (pChEMBL 5.5)
Descriptors: MW 604.69, ALogP 5.99, HBA 8, HBD 2, PSA 91.85, QED 0.22
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIKey: FYRFQDDTCVZFTB-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 476.9, ALogP 4.27, HBA 8, HBD 2, PSA 111.85, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: MLGQFOOGNJDMLY-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 474.59, ALogP 6.18, HBA 7, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)C[C@@H]1O
InChIKey: NLGVIFLLXHUACN-JHNDHUHGSA-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 419.51, ALogP 1.35, HBA 8, HBD 4, PSA 139.46, QED 0.53
Compound (SMILES): [C-]#[N+]c1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1
InChIKey: ZXKRPPDGYGJYCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.47, ALogP 3.91, HBA 4, HBD 1, PSA 55.46, QED 0.69
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1
InChIKey: JZUYNZACKMSHHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.53, ALogP 3.43, HBA 5, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): CNc1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1
InChIKey: GDOBXOFLRCXLNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.5, ALogP 3.4, HBA 5, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): CC(C)Nc1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1
InChIKey: ZQYAXECAHPPKQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.56, ALogP 4.18, HBA 5, HBD 2, PSA 63.13, QED 0.68
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(NC5CCCC5)c4)ccc31)C1CCC(C2)N1
InChIKey: ULTLWDGCZSUVGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.59, ALogP 4.71, HBA 5, HBD 2, PSA 63.13, QED 0.62
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: NWHVHIGJPJTYST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.52, ALogP 4.51, HBA 4, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5ccccc5c4)ccc31)C1CCC(C2)N1
InChIKey: NSPYKRDDGBDZCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.52, ALogP 4.51, HBA 4, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1ccc2c(c1)c1c(n2C)CC2CCC1N2
InChIKey: QHSDKVDOUICUFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.49, ALogP 3.67, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc(N)cc4)ccc31)C1CCC(C2)N1
InChIKey: NGDBOMGGLJOGAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.47, ALogP 2.94, HBA 5, HBD 2, PSA 77.12, QED 0.68
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc31)C1CCC(C2)N1
InChIKey: ZJLWNINUSNAVBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.35, ALogP 4.67, HBA 4, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc31)C1CCC(C2)N1
InChIKey: TWEXMZKAJTXIQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.44, ALogP 3.64, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccccc5)c4)ccc31)C1CCC(C2)N1
InChIKey: HJVQSVONJGNIRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 428.56, ALogP 5.03, HBA 4, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cncc(Cl)c4)ccc31)C1CCC(C2)N1
InChIKey: IWIPFHPMQACIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 387.89, ALogP 3.41, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cncc(F)c4)ccc31)C1CCC(C2)N1
InChIKey: ZADIMWTYDQIIES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 371.44, ALogP 2.89, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(F)ccc54)ccc31)C1CCC(C2)N1
InChIKey: NTHDPRNZKGYSQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5c(F)cccc54)ccc31)C1CCC(C2)N1
InChIKey: UAMFLVKHUFKFFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55