CP-640186   Click here for help

GtoPdb Ligand ID: 12243

Synonyms: compound 1 [PMID: 16973360] | CP 640,186 | CP640186
PDB Ligand
Compound class: Synthetic organic
Comment: CP-640186 is an acetyl-CoA carboxylase (ACC) inhibitor [3], that binds to the enzyme's carboxyltransferase (CT) domain [1]. It is active in vitro and in in vivo models [1].
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 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 53.09
Molecular weight 485.62
XLogP 3.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(N1CCOCC1)[C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2c1cccc2
Isomeric SMILES C1C[C@H](CN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1
InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
InChI Key LDQKDRLEMKIYMC-XMMPIXPASA-N
Bioactivity Comments
CP-640186 is ~10-fold more potent at recombinant human (rh) ACC2 compared to rhACC1 [3].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Acetyl-CoA carboxylase 2 Hs Inhibitor Inhibition 7.4 pIC50 - 3
pIC50 7.4 (IC50 3.8x10-8 M) [3]
Acetyl-CoA carboxylase 1 Rn Inhibitor Inhibition 7.3 pIC50 - 2
pIC50 7.3 (IC50 5.3x10-8 M) [2]
Acetyl-CoA carboxylase 2 Rn Inhibitor Inhibition 7.2 pIC50 - 2
pIC50 7.2 (IC50 6.1x10-8 M) [2]
Acetyl-CoA carboxylase 1 Hs Inhibitor Inhibition 6.4 pIC50 - 3
pIC50 6.4 (IC50 4.1x10-7 M) [3]