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Assay Detail

CHEMBL5733781

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Binding
Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
ChEMBL ↗
66
Total Activities
22
Compounds Tested
3
Activity Types
0
Assay Parameters

Assay Information

Assay Type Binding
Organism Rattus norvegicus
Confidence 9 — Direct single protein target
Curated By Autocuration

Target

Nitric oxide synthase 1 (CHEMBL3048) ↗
Type SINGLE PROTEIN
Organism Rattus norvegicus

Publication

Mammalian and bacterial nitric oxide synthase inhibitors
(2018)

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
Ki 22 7.08 7.77
kon 22 - -
k_off 22 - -

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL3586661 — — 3 7.77
CHEMBL3586664 — — 3 7.62
CHEMBL5826642 — — 3 7.57
CHEMBL5852639 — — 3 7.50
CHEMBL3586663 — — 3 7.47
CHEMBL3586660 — — 3 7.46
CHEMBL5801236 — — 3 7.34
CHEMBL5929604 — — 3 7.30
CHEMBL5755631 — — 3 7.25
CHEMBL5916272 — — 3 7.24
CHEMBL3586658 — — 3 7.21
CHEMBL6038257 — — 3 7.19
CHEMBL3586662 — — 3 7.17
CHEMBL5788338 — — 3 7.16
CHEMBL5989313 — — 3 6.94
CHEMBL5905291 — — 3 6.92
CHEMBL6014794 — — 3 6.90
CHEMBL3586656 — — 3 6.89
CHEMBL5939111 — — 3 6.72
CHEMBL3586659 — — 3 6.37
CHEMBL5777886 — — 3 5.99
CHEMBL5868479 — — 3 5.75

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL3586661 — Ki = 17.0 nM 7.77
CHEMBL3586664 — Ki = 24.0 nM 7.62
CHEMBL5826642 — Ki = 27.0 nM 7.57
CHEMBL5852639 — Ki = 32.0 nM 7.50
CHEMBL3586663 — Ki = 34.0 nM 7.47
CHEMBL3586660 — Ki = 35.0 nM 7.46
CHEMBL5801236 — Ki = 46.0 nM 7.34
CHEMBL5929604 — Ki = 50.0 nM 7.30
CHEMBL5755631 — Ki = 56.0 nM 7.25
CHEMBL5916272 — Ki = 58.0 nM 7.24
CHEMBL3586658 — Ki = 62.0 nM 7.21
CHEMBL6038257 — Ki = 64.0 nM 7.19
CHEMBL3586662 — Ki = 67.0 nM 7.17
CHEMBL5788338 — Ki = 70.0 nM 7.16
CHEMBL5989313 — Ki = 114.0 nM 6.94
CHEMBL5905291 — Ki = 121.0 nM 6.92
CHEMBL6014794 — Ki = 125.0 nM 6.90
CHEMBL3586656 — Ki = 130.0 nM 6.89
CHEMBL5939111 — Ki = 190.0 nM 6.72
CHEMBL3586659 — Ki = 430.0 nM 6.37
CHEMBL5777886 — Ki = 1026.0 nM 5.99
CHEMBL5868479 — Ki = 1796.0 nM 5.75
CHEMBL5801236 — k_off = - s-1 -
CHEMBL5826642 — k_off = - s-1 -
CHEMBL5755631 — kon = - — -
CHEMBL5755631 — k_off = - s-1 -
CHEMBL3586662 — kon = - — -
CHEMBL3586656 — kon = - — -
CHEMBL3586656 — k_off = - s-1 -
CHEMBL5939111 — kon = - — -
CHEMBL5939111 — k_off = - s-1 -
CHEMBL3586658 — kon = - — -
CHEMBL3586658 — k_off = - s-1 -
CHEMBL3586659 — kon = - — -
CHEMBL3586659 — k_off = - s-1 -
CHEMBL3586660 — kon = - — -
CHEMBL5777886 — kon = - — -
CHEMBL5801236 — kon = - — -
CHEMBL5777886 — k_off = - s-1 -
CHEMBL5929604 — k_off = - s-1 -
CHEMBL5826642 — kon = - — -
CHEMBL5916272 — kon = - — -
CHEMBL5916272 — k_off = - s-1 -
CHEMBL5852639 — k_off = - s-1 -
CHEMBL5852639 — kon = - — -
CHEMBL5905291 — kon = - — -
CHEMBL5788338 — k_off = - s-1 -
CHEMBL5788338 — kon = - — -
CHEMBL5905291 — k_off = - s-1 -
CHEMBL5929604 — kon = - — -