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Compound Detail

CHEMBL2315483

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CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC#N)c2ccccc2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2315483
Phase Preclinical
Structure Type MOL
InChI Key FXXKLSRQCJNKDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.70
ALogP
4
HBA
0
HBD
56.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O2
MW 431.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA desaturase 1 IC50 = 440.0 nM 6.36 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