MSC2032964A   Click here for help

GtoPdb Ligand ID: 8076

Compound class: Synthetic organic
Comment: MSC2032964A is a hit compound identified in [1]. MSC2032964A is an inhibitor of mitogen-activated protein kinase kinase kinase 5 (MAP3K5, aka ASK1). It was tested in preclinical studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 84.21
Molecular weight 362.11
XLogP 2.77
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1cccnc1)Nc1nn2c(n1)cc(cc2NC1CC1)C(F)(F)F
Isomeric SMILES O=C(c1cccnc1)Nc1nn2c(n1)cc(cc2NC1CC1)C(F)(F)F
InChI InChI=1S/C16H13F3N6O/c17-16(18,19)10-6-12(21-11-3-4-11)25-13(7-10)22-15(24-25)23-14(26)9-2-1-5-20-8-9/h1-2,5-8,11,21H,3-4H2,(H,23,24,26)
Bioactivity Comments
MSC2032964A attenuates neuroinflammation in experimental autoimmune encephalomyelitis (EAE) [1]. Additional experimental results suggest that targeting the TLR-ASK1-p38 pathway in glial cells may represent a novel mechanism via which autoimmune demyelinating disorders such as multiple sclerosis might be treatable [1].
A panel of 210 kinases were tested and results are available in Supplementary table S1 from [1]. This screening panel indicates that casein kinase 1 (CK1) and dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 2 (DYRK2) are off-targets for MSC2032964A.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase kinase 5 Primary target of this compound Hs Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 9.3x10-8 M) [1]