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Compound Detail

CHEMBL466674

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O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(C(F)(F)F)c3)c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466674
Phase Preclinical
Structure Type MOL
InChI Key IDYGCGYCHOUWQB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
3.05
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.69
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 C18H13ClF3N3O3
MW 411.77
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 6.96 6.96 110.0 2
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 6.72 6.72 190.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 451.0 ng.hr.mL-1 Rattus norvegicus
AUC 439.0 ng.hr.mL-1 Rattus norvegicus
AUC 451.0 ng.hr.mL-1 Rattus norvegicus
CL 12.9 mL.min-1.kg-1 Rattus norvegicus
CL 12.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 1066.13 nM Rattus norvegicus
F 29.0 % Rattus norvegicus
F 29.0 % Rattus norvegicus
T1/2 1.38 hr Rattus norvegicus
T1/2 1.38 hr Rattus norvegicus
Vd 1.46 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stearoyl-CoA desaturase IC50 = 110.0 nM 6.96 Inhibition of delta-(9)-desaturase from human HepG2 cells 19394219
Stearoyl-CoA desaturase IC50 = 110.0 nM 6.96 Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells 19577469
Acyl-CoA desaturase 1 IC50 = 190.0 nM 6.72 Inhibition of rat microsomal delta-(9)-desaturase 19394219
Acyl-CoA desaturase 1 IC50 = 190.0 nM 6.72 Inhibition of stearoyl-CoA delta9 desaturase in rat microsome 19577469

Literature References

PubMed DOI Target Context # Activities
19577469 10.1016/j.bmcl.2009.06.017 Rattus norvegicus 6
19394219 10.1016/j.bmcl.2009.04.004 Rattus norvegicus 5
19394219 10.1016/j.bmcl.2009.04.004 Liver microsomes 2
19394219 10.1016/j.bmcl.2009.04.004 Caco-2 2
19577469 10.1016/j.bmcl.2009.06.017 Liver microsomes 2
19394219 10.1016/j.bmcl.2009.04.004 Acyl-CoA desaturase 1 1
19394219 10.1016/j.bmcl.2009.04.004 Stearoyl-CoA desaturase 1
19577469 10.1016/j.bmcl.2009.06.017 Acyl-CoA desaturase 1 1
19577469 10.1016/j.bmcl.2009.06.017 Stearoyl-CoA desaturase 1

Data from ChEMBL 36 via Core Engine