lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: OCIRIMJWKFJKDF-OGLMXYFKSA-N
Target: Nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A752
Assay: Enzyme Inhibition Assay: A general phosphate detection assay method using Malachite Green reagent was adapted to measure the activity of NaMN adenylyltransferaseA14. Briefly, the byproduct of NadD catalyzed reaction, inorganic pyrophosphate (PPi), was hydrolysed by inorganic pyrophosphatase and the resulting orthophosphate was detected by the Malachite Green dye. The reaction mixture contained 2.3 nM ecNadD (or 1.2 nM baNadD) in 100 mM Hepes, pH 7.5 buffer, 0.2 mM ATP, 0.07 or 0.2 mM NaMN, 10 mM MgCl2, 0.1 mg/ml Bovine Serum Albumin, 0.2 U inorganic pyrophosphatase. Appropriate amount of inhibitors were added to the reaction mixture to assess their effect on enzyme activity. After preincubation of the enzyme with the compounds for 5 min at room temperature, the reaction was started by adding NaMN substrate. The reaction was quenched with two volumes of Malachite Green Reagent in 1.2 M sulfuric acid prepared as described by Cogan et al.A41.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 488.39, ALogP 6.01, HBA 3, HBD 2, PSA 70.56, QED 0.19
Compound (SMILES): CN(CCCC(=O)Nc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: KVMMKDMMCQUAMU-KDXMTYKHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell membranes stably expressing either the hM1, hM2, hM3, hM4 or hM5 muscarinic subtype were diluted in assay buffer to the following specific target protein concentrations (ug/well): 10 ug for hM1, 10-15 ug for hM2, 10-20 ug for hM3, 10-20 ug for hM4, and 10-12 ug for hM5 to get similar signals (cpm). The membranes were briefly homogenized using a Polytron tissue disruptor (10 seconds) prior to assay plate addition.Saturation binding studies for determining KD values of the radioligand were performed using L-[N-methyl-3H]scopolamine methyl chloride ([3H]-NMS) (TRK666, 84.0 Ci/mmol, Amersham Pharmacia Biotech, Buckinghamshire, England) at concentrations ranging from 0.001 nM to 20 nM.Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 774.92, ALogP 6, HBA 9, HBD 6, PSA 176.33, QED 0.07
Compound (SMILES): C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIKey: HLFSCDINWNKPBL-BMWXWXOGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell membranes stably expressing either the hM1, hM2, hM3, hM4 or hM5 muscarinic subtype were diluted in assay buffer to the following specific target protein concentrations (ug/well): 10 ug for hM1, 10-15 ug for hM2, 10-20 ug for hM3, 10-20 ug for hM4, and 10-12 ug for hM5 to get similar signals (cpm). The membranes were briefly homogenized using a Polytron tissue disruptor (10 seconds) prior to assay plate addition.Saturation binding studies for determining KD values of the radioligand were performed using L-[N-methyl-3H]scopolamine methyl chloride ([3H]-NMS) (TRK666, 84.0 Ci/mmol, Amersham Pharmacia Biotech, Buckinghamshire, England) at concentrations ranging from 0.001 nM to 20 nM.Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 802.97, ALogP 5.9, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): Cc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: VXJWGNOXAWXFSN-WBCKFURZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell membranes stably expressing either the hM1, hM2, hM3, hM4 or hM5 muscarinic subtype were diluted in assay buffer to the following specific target protein concentrations (ug/well): 10 ug for hM1, 10-15 ug for hM2, 10-20 ug for hM3, 10-20 ug for hM4, and 10-12 ug for hM5 to get similar signals (cpm). The membranes were briefly homogenized using a Polytron tissue disruptor (10 seconds) prior to assay plate addition.Saturation binding studies for determining KD values of the radioligand were performed using L-[N-methyl-3H]scopolamine methyl chloride ([3H]-NMS) (TRK666, 84.0 Ci/mmol, Amersham Pharmacia Biotech, Buckinghamshire, England) at concentrations ranging from 0.001 nM to 20 nM.Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 817, ALogP 7.01, HBA 9, HBD 6, PSA 176.33, QED 0.05
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)CC3CCCCN3)ccc12
InChIKey: KTIUNEPQPAYWAO-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.52, ALogP 4.22, HBA 5, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNC3)ccc12
InChIKey: ZDOSUEBKHPEOCW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.48, ALogP 3.23, HBA 5, HBD 3, PSA 70.98, QED 0.62
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNCC3)ccc12
InChIKey: MGGXVWBXEFLFRG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.51, ALogP 3.62, HBA 5, HBD 3, PSA 70.98, QED 0.6
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)c3ccncc3)ccc12
InChIKey: QMGHJQGYKHLTJI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 4.39, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)Cc3ccncc3)ccc12
InChIKey: LKEMMVQHQRUAAR-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.47, ALogP 4.32, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCCNCC3)ccc12
InChIKey: LLFAXCTYEOFGQG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.48, ALogP 3.55, HBA 5, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCN3)ccc12
InChIKey: FWIVFRCVWMTDRR-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)c3cccnc3)ccc12
InChIKey: SFLNEERJCXCBKD-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.44, ALogP 4.39, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CC(N4CCNCC4)C3)ccc12
InChIKey: HSPIDNBZGKRDCI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 379.53, ALogP 2.84, HBA 6, HBD 1, PSA 36.33, QED 0.71
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)C4CCCNC4)CC3)ccc12
InChIKey: LUAGYVQBWSCHSN-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.6, ALogP 3.4, HBA 6, HBD 1, PSA 53.4, QED 0.64
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)c4ccncc4)CC3)ccc12
InChIKey: GAUNJMVLSPGWIW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 429.55, ALogP 4.1, HBA 6, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(Cc4ccncc4)CC3)ccc12
InChIKey: RJMJHQFAOOMQGI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 415.57, ALogP 4.46, HBA 6, HBD 0, PSA 37.19, QED 0.45
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)C3)ccc12
InChIKey: TYWZMLKLAQFPLI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 393.56, ALogP 3.23, HBA 6, HBD 1, PSA 36.33, QED 0.69
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)CC3)ccc12
InChIKey: CFLKOHJOWJGVMH-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.59, ALogP 3.62, HBA 6, HBD 1, PSA 36.33, QED 0.67
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C4CNC4)CC3)ccc12
InChIKey: OKKCMCRTMPQJSI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.53, ALogP 2.84, HBA 6, HBD 1, PSA 36.33, QED 0.71
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)CC3)ccc12
InChIKey: RBSQJFZOPOFUJL-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.56, ALogP 3.23, HBA 6, HBD 1, PSA 36.33, QED 0.69
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(c4ccccn4)CC3)ccc12
InChIKey: GAEULIXJJZPUOP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 401.54, ALogP 4.47, HBA 6, HBD 0, PSA 37.19, QED 0.47
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)C3=O)ccc12
InChIKey: WCFRHSMOXDFMTP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.52, ALogP 3.35, HBA 5, HBD 1, PSA 53.4, QED 0.69