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Compound Detail

CHEMBL594902

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Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594902
Phase Preclinical
Structure Type MOL
InChI Key NVUJDKDVOZVALT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
10
PK Parameters
16
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
4.37
ALogP
7
HBA
0
HBD
64.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F3N5OS
MW 421.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 8.7 8.21 2.0 4
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8007.55 ng.hr.mL-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Mus musculus
Cmax 1300.0 nM Mus musculus
F 73.0 % Mus musculus
F 38.0 % Rattus norvegicus
F 73.0 % Mus musculus
T1/2 6.4 hr Mus musculus
T1/2 6.0 hr Rattus norvegicus
T1/2 6.4 hr Mus musculus
Vd 7.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA desaturase 1 IC50 = 2.0 nM 8.7 Inhibition of rat SCD by rat microsomal assay 21924609
Acyl-CoA desaturase 1 IC50 = 2.0 nM 8.7 Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reducti... 21661758
Acyl-CoA desaturase 1 IC50 = 2.3 nM 8.64 Inhibition of SCD1 in rat liver microsomes 20004097
Stearoyl-CoA desaturase IC50 = 21.0 nM 7.68 Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficien... 21661758
Acyl-CoA desaturase 1 IC50 = 157.0 nM 6.8 Inhibition of SCD-1 activity in Sprague-Dawley rat Hepatocytes expressing organi... 21661758

Literature References

PubMed DOI Target Context # Activities
21661758 10.1021/jm200319u Mus musculus 19
20004097 10.1016/j.bmcl.2009.11.111 Mus musculus 6
21661758 10.1021/jm200319u Liver 4
20004097 10.1016/j.bmcl.2009.11.111 Rattus norvegicus 2
21661758 10.1021/jm200319u Acyl-CoA 6-desaturase 2
21661758 10.1021/jm200319u Plasma 2
21661758 10.1021/jm200319u Acyl-CoA desaturase 1 2
21661758 10.1021/jm200319u Acyl-CoA (8-3)-desaturase 2
20004097 10.1016/j.bmcl.2009.11.111 Acyl-CoA desaturase 1 1
20004097 10.1016/j.bmcl.2009.11.111 Cytochrome P450 2D6 1
20004097 10.1016/j.bmcl.2009.11.111 Cytochrome P450 3A4 1
21924609 10.1016/j.bmcl.2011.08.073 Acyl-CoA desaturase 1 1
21661758 10.1021/jm200319u ADMET 1
21661758 10.1021/jm200319u Skin 1
21661758 10.1021/jm200319u Stearoyl-CoA desaturase 1
21661758 10.1021/jm200319u Unchecked 1

Data from ChEMBL 36 via Core Engine