TCMDC-135051   Click here for help

GtoPdb Ligand ID: 11109

Antimalarial Ligand
Compound class: Synthetic organic
Comment: TCMDC-135051 is a probe molecule identified as a selective inhibitor of P. falciparum cyclin-dependent-like kinase CLK3 (PfCLK3) and is being developed in a hit-to-lead programme [1-2].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 78.45
Molecular weight 471.25
XLogP 7.08
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCN(Cc1cccc(c1OC)c1cc2c([nH]1)nccc2c1ccc(c(c1)C(C)C)C(=O)O)CC
Isomeric SMILES CCN(Cc1cccc(c1OC)c1cc2c([nH]1)nccc2c1ccc(c(c1)C(C)C)C(=O)O)CC
InChI InChI=1S/C29H33N3O3/c1-6-32(7-2)17-20-9-8-10-23(27(20)35-5)26-16-25-21(13-14-30-28(25)31-26)19-11-12-22(29(33)34)24(15-19)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
Whole organism assay data
Key to terms and symbols Click on species/strain names for details Click column headers to sort
MOA/likely target Sp. Assay description Type Action Value Parameter Concentration range (M) Reference
Plasmodium falciparum cyclin-dependent-like kinase CLK3 PfDd2 - - 6.9 pEC50 - 1
pEC50 6.9 (EC50 1.13x10-7 M) [1]
Plasmodium falciparum cyclin-dependent-like kinase CLK3 Pf3D7 - - 6.5 pEC50 - 1
pEC50 6.5 (EC50 3.2x10-7 M) [1]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Plasmodium falciparum cyclin-dependent-like kinase CLK3 Pb - - 6.4 pEC50 - 1
pEC50 6.4 (EC50 4x10-7 M) [1]
Lifecycle stages: Plasmodium liver stage (sporozoite, hepatic schizont, hepatic merozoite)