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Compound Detail

CHEMBL564689

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COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(C)(C)C)c3)s2)cc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564689
Phase Preclinical
Structure Type MOL
InChI Key PWNBCXARKXHHNK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.66
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4S
MW 440.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA desaturase 1
CHEMBL5353
 IC50 5.88 5.88 1307.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA desaturase 1 IC50 = 1307.0 nM 5.88 Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t... 19540759

Literature References

PubMed DOI Target Context # Activities
19540759 10.1016/j.bmcl.2009.05.119 Stearoyl-CoA desaturase 2
19540759 10.1016/j.bmcl.2009.05.119 Acyl-CoA desaturase 1 1

Data from ChEMBL 36 via Core Engine