lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)C3=O)ccc12
InChIKey: UVTPBRBQMUDEBY-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 407.54, ALogP 3.74, HBA 5, HBD 1, PSA 53.4, QED 0.67
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(CC4CCNC4)C3=O)ccc12
InChIKey: ARDFDEABQBPUBL-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.54, ALogP 3.6, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(CC4CCCNC4)C3=O)ccc12
InChIKey: IEUPVAAEHASTLE-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.57, ALogP 3.99, HBA 5, HBD 1, PSA 53.4, QED 0.63
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(c4ccncc4)CC3)ccc12
InChIKey: HNEQNXAXHKVGAF-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.54, ALogP 4.47, HBA 6, HBD 0, PSA 37.19, QED 0.47
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)c4ccccn4)CC3)ccc12
InChIKey: IADFBSCQIYSWGR-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 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 429.55, ALogP 4.1, HBA 6, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)c4cccnc4)CC3)ccc12
InChIKey: AGMYOTPZBIEZNV-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 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.55, ALogP 4.1, HBA 6, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(Cc4cccnc4)CC3)ccc12
InChIKey: FGUNXASDMPKRHS-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 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.57, ALogP 4.46, HBA 6, HBD 0, PSA 37.19, QED 0.45
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)C4CCCN4)CC3)ccc12
InChIKey: UVNZNIBHNPJLAD-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 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.57, ALogP 3.15, HBA 6, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)C4CCCCN4)CC3)ccc12
InChIKey: TVRNKHLXGWCGRZ-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.6, ALogP 3.54, HBA 6, HBD 1, PSA 53.4, QED 0.64
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)CC3)ccc12
InChIKey: MGDRTPYXJNVKIU-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.55, ALogP 3.46, HBA 5, HBD 1, PSA 36.33, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(-c3ccc(OC4CCNCC4)cc3)ccc12
InChIKey: QTDIEZBDCZQKLG-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 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 397.52, ALogP 5.39, HBA 4, HBD 1, PSA 39.08, QED 0.49
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(OC3CN(C4CCNCC4)C3)ccc12
InChIKey: RZITYDQZFCFNNF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.5, ALogP 3.4, HBA 5, HBD 1, PSA 42.32, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)C3)ccc12
InChIKey: FIAHPLXXCQXTEA-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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 375.52, ALogP 3.07, HBA 5, HBD 1, PSA 36.33, QED 0.76
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CNC4)CC3)ccc12
InChIKey: AZIQJROHYNFOFX-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.49, ALogP 2.68, HBA 5, HBD 1, PSA 36.33, QED 0.78
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)C3=O)ccc12
InChIKey: VCWNAKHCDADWIE-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.48, ALogP 3.19, HBA 4, HBD 1, PSA 53.4, QED 0.76
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)C3=O)ccc12
InChIKey: UTWSDKKFYRRCEG-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.5, ALogP 3.58, HBA 4, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCC4(CCNC4)C3)ccc12
InChIKey: TVZXCWHIALPSLA-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.48, ALogP 3.78, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(-c3ccc(C4CCNC4)cc3)ccc12
InChIKey: USYFUDSWWLXJIZ-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 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 367.5, ALogP 5.33, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(C3CCC(N4CCNCC4)CC3)ccc12
InChIKey: DHZHLCGLWCKVLS-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 374.53, ALogP 4.27, HBA 4, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12
InChIKey: UBHBDCUUQGBTMB-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.48, ALogP 4.41, HBA 4, HBD 1, PSA 33.09, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CC(N4CCNCC4)C3)ccc12
InChIKey: JZGMJZBFKJYIRX-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.47, ALogP 2.43, HBA 5, HBD 1, PSA 36.33, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)C3)ccc12
InChIKey: JFNRGKDBJMDDEB-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 361.49, ALogP 2.82, HBA 5, HBD 1, PSA 36.33, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(C4CNC4)CC3)ccc12
InChIKey: JQIUXYNHDDFSCZ-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.47, ALogP 2.43, HBA 5, HBD 1, PSA 36.33, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)CC3)ccc12
InChIKey: DZGKAQBKKRYKFX-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.49, ALogP 2.82, HBA 5, HBD 1, PSA 36.33, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12
InChIKey: SVVBQFYQHDFSGJ-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 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.52, ALogP 3.21, HBA 5, HBD 1, PSA 36.33, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(c4ccncc4)CC3)ccc12
InChIKey: MLIWRSYPIRPIPW-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 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.47, ALogP 4.06, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12
InChIKey: FXOUKIMZXIBVCA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.41, ALogP 4.46, HBA 4, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)C3=O)ccc12
InChIKey: BEJOXGNWTAVWDK-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 375.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.4, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(C)CC3)ccc12
InChIKey: FMBVSXRGSZEHMW-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.41, ALogP 3.09, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCN1CCN(c2ccc3c(C)nn(-c4ccccc4)c3c2)CC1
InChIKey: IZDWERZYJJXUHJ-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.44, ALogP 3.48, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCN(C(C)C)CC3)ccc12
InChIKey: WCMWLHFGFCISLO-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 334.47, ALogP 3.86, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCNC(C)C3)ccc12
InChIKey: BELRGSFMCTVTGY-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.41, ALogP 3.13, HBA 4, HBD 1, PSA 33.09, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCC(N)C3)ccc12
InChIKey: YQLAOKYUTKRSQD-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 292.39, ALogP 2.87, HBA 4, HBD 1, PSA 47.08, QED 0.79
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(N3CC(N4CCNCC4)C3)ccc12
InChIKey: BRINLJSKWIJEIB-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.47, ALogP 2.13, HBA 6, HBD 1, PSA 45.56, QED 0.77
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(N3CCN(C4CNC4)CC3)ccc12
InChIKey: YKSRWTREKFYHTD-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 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.47, ALogP 2.13, HBA 6, HBD 1, PSA 45.56, QED 0.77
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)CC3)ccc12
InChIKey: KEQMXTYZTSWPHX-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.49, ALogP 2.52, HBA 6, HBD 1, PSA 45.56, QED 0.76
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(N3CCN(c4ccncc4)CC3)ccc12
InChIKey: GHQSTXUHIHJXMG-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 385.47, ALogP 3.76, HBA 6, HBD 0, PSA 46.42, QED 0.54
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12
InChIKey: ICLSTRFLCKHNME-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 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 384.48, ALogP 4.11, HBA 5, HBD 1, PSA 42.32, QED 0.57
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(-c3ccc(-n4ccnc4)cc3)ccc12
InChIKey: WLWVEZQHEJYXEM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 4.89, HBA 5, HBD 0, PSA 44.87, QED 0.45
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12
InChIKey: BAMXFBRICXZPFX-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.41, ALogP 4.16, HBA 5, HBD 2, PSA 84.83, QED 0.49
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)C3=O)ccc12
InChIKey: AIGQDFSHUMBKLP-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.48, ALogP 3.03, HBA 5, HBD 1, PSA 62.63, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2nc(N3CCN(C4CNC4)CC3)ncc12
InChIKey: XQTJWLIPPDEMSM-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.47, ALogP 1.47, HBA 7, HBD 1, PSA 62.11, QED 0.76
Compound (SMILES): CCc1nn(-c2ccccc2)c2nc(N3CCN(c4cccnc4)CC3)ncc12
InChIKey: ZUZXRZKGSBMXQH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.48, ALogP 3.1, HBA 7, HBD 0, PSA 62.97, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CCN(c4cccnc4)CC3)[nH]c(=O)c12
InChIKey: RUMPIKYPULFEDE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.46, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CCCN(C4CNC4)C3)[nH]c(=O)c12
InChIKey: SFCHGRPWVIHKIB-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 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.45, ALogP 1.57, HBA 6, HBD 2, PSA 78.84, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CCN(C(=O)C4CCNCC4)CC3)[nH]c(=O)c12
InChIKey: KMSKWFLZRPJVRC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.52, ALogP 2.12, HBA 6, HBD 2, PSA 95.91, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CCN(C4CCNC4)CC3)[nH]c(=O)c12
InChIKey: UZKQARBBUKXBTR-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.48, ALogP 1.96, HBA 6, HBD 2, PSA 78.84, QED 0.73