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Compound Detail

CHEMBL552173

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COc1ccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552173
Phase Preclinical
Structure Type MOL
InChI Key DDXUZSUWYQGZES-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

520.5
MW (Da)
5.40
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F6N2O4S
MW 520.45
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.26

Activity Summary

IC50 5 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 9.7 8.9333 0.2 3
Acyl-CoA desaturase 1
CHEMBL5353
 IC50 9.22 9.22 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stearoyl-CoA desaturase IC50 = 0.2 nM 9.7 Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t... 19540759
Stearoyl-CoA desaturase IC50 = 0.3 nM 9.52 Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversio... 19541482
Acyl-CoA desaturase 1 IC50 = 0.6 nM 9.22 Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversio... 19541482
Acyl-CoA desaturase 1 IC50 = 0.6 nM 9.22 Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t... 19540759
Stearoyl-CoA desaturase IC50 = 26.0 nM 7.58 Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [1... 19540759

Literature References

PubMed DOI Target Context # Activities
19540759 10.1016/j.bmcl.2009.05.119 Stearoyl-CoA desaturase 2
19541482 10.1016/j.bmcl.2009.05.123 Acyl-CoA desaturase 1 1
19541482 10.1016/j.bmcl.2009.05.123 Stearoyl-CoA desaturase 1
19541482 10.1016/j.bmcl.2009.05.123 Acyl-CoA 6-desaturase 1
19540759 10.1016/j.bmcl.2009.05.119 Acyl-CoA desaturase 1 1

Data from ChEMBL 36 via Core Engine