Compound name
Faldaprevir
Protein family
Protease
Target name
HCV NS3-NS4A
Affinity biochemical (nM)
5.4
Affinity on-target cellular (nM)
13
CG-Set
Protease set
Recommended Concentration
100 nM
Compound EUbOPEN ID
EUB0001774a
SMILES
C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey
LLGDPTDZOVKFDU-NRPGLIFJSA-N
Mode of action
Inhibitor
Negative control
BI-1675
Affinity biochemical definition
IC50
Affinity biochemical assay type
Biochemical assay (using fluorogenic depsipeptide NS3 protease substrate, full-length NS3-NS4A protein, genotyp 1a)
Affinity Biochemical Source Knowledge
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3581377/
Affinity biochemical relation
=
Affinity on-target cellular definition
EC50
Affinity on-target cellular assay type
HCV RNA replication luciferase reporter assay (using Huh-7.5 cells expressing HCV NS3-NS4A wt, genotype 1a)
Affinity on-target cellular source knowledge
https://www.opnme.com/molecules/hcv-protease-bi-201335
Affinity on-target cellular relation
=
Selectivity platform
Protease panel (literature)
Selectivity platform number of targets
46
Selectivity remarks
Screened at 10 µM, closest targets as % of control: Cathepsin D (43%), full screening data available in supplement info, https://pubmed.ncbi.nlm.nih.gov/20823284/;
In-vitro potency (enzymatic assay): IC50(Cathepsin D) = 30 µM, https://pubmed.ncbi.nlm.nih.gov/20823284/;
Screened at 10 µM, against a panel of 50 other enzymes (GPCRs, transporters) closest targets as % of control: Acyl CoA-cholesterol acetyltransferase, hepatic (78%), PP2B (50%), full screening data available in supplement info, https://pubmed.ncbi.nlm.nih.gov/20823284/;
In-vitro potency (enzymatic assay): IC50(Acyl CoA-cholesterol acetyltransferase) = 2.4 µM, https://pubmed.ncbi.nlm.nih.gov/20823284/;
In-vitro potency (enzymatic assay): IC50(PP2B) = 9 µM, https://pubmed.ncbi.nlm.nih.gov/20823284/;
Screened at 10 µM against a panel of 44 ion channels, GPCRs, hydrolases, and other enzymes (SafetyScreen44™) closest target as % of contr.: PDE4D2 (42%), full screening data available on OpenMe website, https://www.opnme.com/molecules/hcv-protease-bi-201335;
In-vitro potency (enzymatic assay): IC50(Cathepsin D) = 30 µM, https://pubmed.ncbi.nlm.nih.gov/20823284/;
Screened at 10 µM, against a panel of 50 other enzymes (GPCRs, transporters) closest targets as % of control: Acyl CoA-cholesterol acetyltransferase, hepatic (78%), PP2B (50%), full screening data available in supplement info, https://pubmed.ncbi.nlm.nih.gov/20823284/;
In-vitro potency (enzymatic assay): IC50(Acyl CoA-cholesterol acetyltransferase) = 2.4 µM, https://pubmed.ncbi.nlm.nih.gov/20823284/;
In-vitro potency (enzymatic assay): IC50(PP2B) = 9 µM, https://pubmed.ncbi.nlm.nih.gov/20823284/;
Screened at 10 µM against a panel of 44 ion channels, GPCRs, hydrolases, and other enzymes (SafetyScreen44™) closest target as % of contr.: PDE4D2 (42%), full screening data available on OpenMe website, https://www.opnme.com/molecules/hcv-protease-bi-201335;
Selectivity Source Knowledge
https://pubmed.ncbi.nlm.nih.gov/20823284/
Selectivity Number of Off-targets
0