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Compound Detail

CHEMBL2315502

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CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2315502
Phase Preclinical
Structure Type MOL
InChI Key MLMUBNVQPFSUFU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
3.87
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F3N3O4
MW 491.51
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA desaturase 1 IC50 = 680.0 nM 6.17 Inhibition of rat SCD1 by rat microsomal assay 23265904

Literature References

PubMed DOI Target Context # Activities
23265904 10.1016/j.bmcl.2012.11.075 Acyl-CoA desaturase 1 1

Data from ChEMBL 36 via Core Engine