lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F
InChIKey: MMJYJAOZVYCUHZ-LLVKDONJSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid].
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.42, ALogP 3.76, HBA 5, HBD 2, PSA 97.97, QED 0.59
Compound (SMILES): C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIKey: UYLVAELNTHKHTI-GFCCVEGCSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.45, ALogP 2.19, HBA 6, HBD 3, PSA 118.2, QED 0.58
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1
InChIKey: NMRJITSYFSSBEJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid].
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 2.47, HBA 6, HBD 1, PSA 92.42, QED 0.69
Compound (SMILES): Nc1cnc(-c2ccc(-c3ccccc3CSc3nccc(N)n3)cc2F)cn1
InChIKey: FMYWOZJEAYVIEO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.47, ALogP 4.2, HBA 7, HBD 2, PSA 103.6, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Nc3ccc(Cl)c([C@]4(C(F)F)N=C(N)O[C@H]5C[C@H]54)c3)ncc(F)c2c1
InChIKey: SQFZDAOSJQBZRX-QTPGKHNVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Fluorescence Resonance Energy Transfer Assay: Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme (9 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, is added thereto. The assays are effectively started by the addition of different FRET substrates (20 nM for Cat D) 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. The Cat D substrate peptide sequence is based on sequence #1 of Table 1 from Gulnik et al. FEBS Letters v413 p379-384 1997. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (Cat D excitation 500 nm and emission 580 nm).
Measurement: IC50 > 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 458.83, ALogP 4.23, HBA 7, HBD 2, PSA 109.21, QED 0.61
Compound (SMILES): C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WVJARZWJWNGZDX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the vanilloid receptor 1 (VR1) can also be determined using the following assay. In this assay, the influx of Ca2+ through the channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Chinese hamster ovary cells (CHO K1 cells, European Collection of Cell Cultures (ECACC) United Kingdom) are stably transfected with the VR1 gene. For functional testing, these cells are plated out on poly-D-lysine-coated black 96-well plates having a clear base (BD Biosciences, Heidelberg, Germany) at a density of 25,000 cells/well. The cells are incubated overnight at 37 C. and 5% CO2 in a culture medium (Ham's F12 nutrient mixture, 10% by volume of FCS (foetal calf serum), 18 ug/ml of L-proline). The next day the cells are incubated with Fluo-4.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 507.03, ALogP 4.75, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QSMNOKNPEPLVBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.92, ALogP 4.48, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: REFSKWWRGFCGDO-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the vanilloid receptor 1 (VR1) can also be determined using the following assay. In this assay, the influx of Ca2+ through the channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Chinese hamster ovary cells (CHO K1 cells, European Collection of Cell Cultures (ECACC) United Kingdom) are stably transfected with the VR1 gene. For functional testing, these cells are plated out on poly-D-lysine-coated black 96-well plates having a clear base (BD Biosciences, Heidelberg, Germany) at a density of 25,000 cells/well. The cells are incubated overnight at 37 C. and 5% CO2 in a culture medium (Ham's F12 nutrient mixture, 10% by volume of FCS (foetal calf serum), 18 ug/ml of L-proline). The next day the cells are incubated with Fluo-4.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.92, ALogP 4.48, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1
InChIKey: AWJVIOYPZZZYAX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.59, ALogP 4.87, HBA 6, HBD 2, PSA 93.37, QED 0.41
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIKey: GXSHWBSAHCQKFV-OEDDDKJZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 513.52, ALogP 4.38, HBA 6, HBD 3, PSA 119.23, QED 0.47
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 in closed state expressed in HEK293 cells assessed as inhibition of sodium current at holding potential of -140 mV measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: CUAWFKPONCJPMJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 520.97, ALogP 5.96, HBA 6, HBD 1, PSA 94.07, QED 0.3
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: PLEDPBLRULDFLA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 509.95, ALogP 6.16, HBA 6, HBD 1, PSA 94.32, QED 0.29
Compound (SMILES): CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O
InChIKey: OICPOZZKXXBDTD-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Inhibition Assay: DPP4 activity was measured using a continuous fluorometric assay. The substrate, Gly-Pro-AMC, was cleaved by DPP4 to release the fluorescent AMC group. The reaction was monitored at the excitation wavelength of 360 nm and emission wavelength of 460 nm in a black 384-well plate using a PHERAstar Plus plate reader (BMG Labtech., Inc.) set at 37 C. The 30 ul assay solution contained 20 pM recombinant human DPP4 and 50 uM Gly-Pro-AMC substrate in assay buffer (100 mM HEPES, 100 mM NaCl, 0.1 mg/ml BSA, pH 7.5). The reaction was linear for at least 30 min (initial velocity) after addition of the substrate (no inhibitor control). All materials and reagents were pre-incubated at 37 C. prior to start of the experiment. Test compounds were serially diluted (3-fold) in 100% DMSO to avoid solubility issues; working solutions in 3% DMSO were prepared using assay buffer. 10 ul each of enzyme and compound solutions were mixed and pre-incubated at 37 C. for 30 minutes.
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 479.44, ALogP 1.7, HBA 8, HBD 1, PSA 102.28, QED 0.57
Compound (SMILES): CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c1c2=O
InChIKey: PNGZLJFKFMSBJO-OAHLLOKOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 418.46, ALogP 0.42, HBA 9, HBD 1, PSA 126.07, QED 0.65
Compound (SMILES): CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O
InChIKey: NHQURNPIJLKKLF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Inhibition Assay: DPP4 activity was measured using a continuous fluorometric assay. The substrate, Gly-Pro-AMC, was cleaved by DPP4 to release the fluorescent AMC group. The reaction was monitored at the excitation wavelength of 360 nm and emission wavelength of 460 nm in a black 384-well plate using a PHERAstar Plus plate reader (BMG Labtech., Inc.) set at 37 C. The 30 ul assay solution contained 20 pM recombinant human DPP4 and 50 uM Gly-Pro-AMC substrate in assay buffer (100 mM HEPES, 100 mM NaCl, 0.1 mg/ml BSA, pH 7.5). The reaction was linear for at least 30 min (initial velocity) after addition of the substrate (no inhibitor control). All materials and reagents were pre-incubated at 37 C. prior to start of the experiment. Test compounds were serially diluted (3-fold) in 100% DMSO to avoid solubility issues; working solutions in 3% DMSO were prepared using assay buffer. 10 ul each of enzyme and compound solutions were mixed and pre-incubated at 37 C. for 30 minutes.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 493.47, ALogP 2.09, HBA 8, HBD 1, PSA 102.28, QED 0.56
Compound (SMILES): CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIKey: KMOYVYIQCXEQDG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant DPP8 (unknown origin) preincubated for 20 mins followed by Ala-Pro-AFC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.45, ALogP 0.56, HBA 9, HBD 1, PSA 126.07, QED 0.64
Compound (SMILES): O=C(NCCO)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: NCMUYLGLYZSHBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: A similar assay procedure as described in Test 2 was used for HDAC6. Human recombinant full length HDAC6 expressed in a baculovirus expression system was purchased from BPS BioSciences (San Diego, Calif., U.S.A.). The substrate used in the HDAC1 assay was 5 uM of acetyl-Gly-Ala-Lys(acetyl)-AMC. TEST 2: Human recombinant HDAC4 was expressed in full length form (aa 2-1084) in Sf9 insect cells (obtained from ATCC) using baculovirus generated with Bac-to-Bac system (Invitrogen). Test compounds were serially diluted to reach final test concentrations from 0.000128 uM to 10 uM. HDAC4 and test compounds were incubated in 25 mM Tris buffer pH 8.0 containing 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 0.05% (w/v) bovine serum albumine and 0.005% (v/v) Triton-X-100 for 2 hours at room temperature in presence of 5 uM of acetyl-Gly-Ala-Lys(E-trifluoroacetyl)-AMC (AMC=7-amino-4-methyl coumarin) in a final volume of 9 ul. Control wells with HDAC4 only (positive control).
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.22, ALogP 1.48, HBA 5, HBD 2, PSA 88.25, QED 0.89
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIKey: UYLVAELNTHKHTI-GFCCVEGCSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.45, ALogP 2.19, HBA 6, HBD 3, PSA 118.2, QED 0.58
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIKey: GXSHWBSAHCQKFV-OEDDDKJZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 34.07 nM (pChEMBL 7.46999979019165)
Descriptors: MW 513.52, ALogP 4.38, HBA 6, HBD 3, PSA 119.23, QED 0.47
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of sodium current at holding potential of -60 mV measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIKey: KMOYVYIQCXEQDG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin) preincubated for 30 mins followed by Nle-Pro-AMC addition measured for 50 mins by continuous fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.45, ALogP 0.56, HBA 9, HBD 1, PSA 126.07, QED 0.64
Compound (SMILES): O=C(NCCO)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: NCMUYLGLYZSHBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: A similar assay procedure as described in Test 2 was used for HDAC6. Human recombinant full length HDAC6 expressed in a baculovirus expression system was purchased from BPS BioSciences (San Diego, Calif., U.S.A.). The substrate used in the HDAC1 assay was 5 uM of acetyl-Gly-Ala-Lys(acetyl)-AMC. TEST 2: Human recombinant HDAC4 was expressed in full length form (aa 2-1084) in Sf9 insect cells (obtained from ATCC) using baculovirus generated with Bac-to-Bac system (Invitrogen). Test compounds were serially diluted to reach final test concentrations from 0.000128 uM to 10 uM. HDAC4 and test compounds were incubated in 25 mM Tris buffer pH 8.0 containing 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 0.05% (w/v) bovine serum albumine and 0.005% (v/v) Triton-X-100 for 2 hours at room temperature in presence of 5 uM of acetyl-Gly-Ala-Lys(E-trifluoroacetyl)-AMC (AMC=7-amino-4-methyl coumarin) in a final volume of 9 ul. Control wells with HDAC4 only (positive control).
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 301.22, ALogP 1.48, HBA 5, HBD 2, PSA 88.25, QED 0.89
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin)
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of 20% inactivated mouse Nav1.7 expressed in HEK293 cells assessed as inhibition of sodium current measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIKey: KMOYVYIQCXEQDG-OAHLLOKOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.45, ALogP 0.56, HBA 9, HBD 1, PSA 126.07, QED 0.64
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of 20% inactivated rat Nav1.7 expressed in HEK293T cells assessed as inhibition of sodium current measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of 20% inactivated Nav1.7 in C57BL/6 mouse DRG neurons assessed as inhibition of sodium currents in presence of TTX by whole cell patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of 20% inactivated human Nav1.1 expressed in HEK293 cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of 20% inactivated human Nav1.2 expressed in CHO cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of 20% inactivated human Nav1.3 expressed in CHO cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of 20% inactivated human Nav1.4 expressed in HEK293 cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 20% inactivated human Nav1.5 expressed in HEK293 cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of 20% inactivated human Nav1.6 expressed in HEK293 cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 20% inactivated human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak inward current by whole cell patch clamp method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 20% inactivated human Nav1.8 expressed in CHO cells assessed as inhibition of TTX-resistant current by whole cell patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes measured after 90 mins by TopCount scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: VSUDRCZPHWUXEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.43, ALogP 6.04, HBA 6, HBD 2, PSA 78.35, QED 0.41