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Compound Detail

CHEMBL444433

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

Basic Information

ChEMBL ID CHEMBL444433
Phase Preclinical
Structure Type MOL
InChI Key ZZCPRLFJMWBCSV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
14
PK Parameters
14
Publications
0
Known Names

Molecular Properties

378.2
MW (Da)
2.68
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.73
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 C17H13Cl2N3O3
MW 378.21
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.73

Activity Summary

IC50 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 6.92 6.92 119.0 1
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 6.58 6.58 261.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 935.0 ng.hr.mL-1 Rattus norvegicus
AUC 360.0 ng.hr.mL-1 Rattus norvegicus
AUC 935.0 ng.hr.mL-1 Rattus norvegicus
CL 16.6 mL.min-1.kg-1 Rattus norvegicus
CL 16.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 951.85 nM Rattus norvegicus
F 90.0 % Rattus norvegicus
F 90.0 % Rattus norvegicus
T1/2 1.46 hr Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus
T1/2 6.4 hr Rattus norvegicus
T1/2 1.46 hr Rattus norvegicus
Vd 2.06 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 = 119.0 nM 6.92 Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells 19577469
Acyl-CoA desaturase 1 IC50 = 261.0 nM 6.58 Inhibition of rat microsomal delta-(9)-desaturase 19394219
Acyl-CoA desaturase 1 IC50 = 261.0 nM 6.58 Inhibition of stearoyl-CoA delta9 desaturase in rat microsome 19577469

Literature References

PubMed DOI Target Context # Activities
19394219 10.1016/j.bmcl.2009.04.004 Rattus norvegicus 11
19577469 10.1016/j.bmcl.2009.06.017 Rattus norvegicus 6
19394219 10.1016/j.bmcl.2009.04.004 Liver microsomes 2
19394219 10.1016/j.bmcl.2009.04.004 Caco-2 2
19394219 10.1016/j.bmcl.2009.04.004 ADMET 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 Acyl-CoA (8-3)-desaturase 1
19394219 10.1016/j.bmcl.2009.04.004 Acyl-CoA 6-desaturase 1
19394219 10.1016/j.bmcl.2009.04.004 Liver 1
19394219 10.1016/j.bmcl.2009.04.004 Brain 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
23265904 10.1016/j.bmcl.2012.11.075 Acyl-CoA desaturase 1 1

Data from ChEMBL 36 via Core Engine