PCC0105003   Click here for help

GtoPdb Ligand ID: 12936

Compound class: Synthetic organic
Comment: PCC0105003 is a small molecule inhibitor of microtubule affinity regulating kinases (MARKs) [1]. It has been used to explore the role of these kinases as regulators of neurosynaptic plasticity that acts as a driver of central sensitisation in neuropathic pain.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 85.64
Molecular weight 419.4
XLogP 1.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(C=CC(=C1)N2CCOCC2)NC3=NC(=C(C=N3)C(F)(F)F)NCC4=NNC=C4
Isomeric SMILES FC(C1=CN=C(NC2=CC=C(N3CCOCC3)C=C2)N=C1NCC4=NNC=C4)(F)F
InChI InChI=1S/C19H20F3N7O/c20-19(21,22)16-12-24-18(27-17(16)23-11-14-5-6-25-28-14)26-13-1-3-15(4-2-13)29-7-9-30-10-8-29/h1-6,12H,7-11H2,(H,25,28)(H2,23,24,26,27)
InChI Key CRABOGIPRQVATE-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
microtubule affinity regulating kinase 2 Hs Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 2x10-9 M) [1]
microtubule affinity regulating kinase 3 Hs Inhibitor Inhibition 8.6 pIC50 - 1
pIC50 8.6 (IC50 2.67x10-9 M) [1]
microtubule affinity regulating kinase 4 Hs Inhibitor Inhibition 8.6 pIC50 - 1
pIC50 8.6 (IC50 2.67x10-9 M) [1]
microtubule affinity regulating kinase 1 Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]