compound 7c [PMID: 22041175]   Click here for help

GtoPdb Ligand ID: 9931

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 7c [PMID: 22041175] is a novel dual NOX4/NOX1 inhibitor that ameliorates bleomycin-induced pulmonary fibrosis, a finding which suggests that targeting the NOX4/1 activity as a potential molecular mechanism for the treatment of idiopathic pulmonary fibrosis [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 62.51
Molecular weight 420.14
XLogP 4.82
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccccc1n1[nH]c2c(c1=O)c1CN(CCCn1c(=O)c2)Cc1ccccc1
Isomeric SMILES Clc1ccccc1n1[nH]c2c(c1=O)c1CN(CCCn1c(=O)c2)Cc1ccccc1
InChI InChI=1S/C23H21ClN4O2/c24-17-9-4-5-10-19(17)28-23(30)22-18(25-28)13-21(29)27-12-6-11-26(15-20(22)27)14-16-7-2-1-3-8-16/h1-5,7-10,13,25H,6,11-12,14-15H2
Bioactivity Comments
Compound 7c is moderately selective for NOX4/NOX1 compared to NOX2 and NOX5 [3].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NADPH oxidase 4 Primary target of this compound Hs Inhibitor Inhibition 7.1 pKi - 3
pKi 7.1 (Ki 7.2x10-8 M) [3]
NADPH oxidase 1 Primary target of this compound Hs Inhibitor Inhibition 7.0 pKi - 3
pKi 7.0 (Ki 1.01x10-7 M) [3]
NADPH oxidase 5 Hs Inhibitor Inhibition 6.4 pKi - 3
pKi 6.4 (Ki 4.14x10-7 M) [3]
cytochrome b-245 beta chain Hs Inhibitor Inhibition 5.9 pKi - 3
pKi 5.9 (Ki 1.34x10-6 M) [3]