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Compound Detail

CHEMBL493960

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COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493960
Phase Preclinical
Structure Type MOL
InChI Key FPQQMWRUQKWZCF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)
5.13
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.34
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 C26H24Cl2N4O3
MW 511.41
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 8.07 8.07 8.6 2
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - ng.hr.mL-1 Rattus norvegicus
CL - - Rattus norvegicus
Cmax - nM Rattus norvegicus
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stearoyl-CoA desaturase IC50 = 8.6 nM 8.07 Inhibition of Delta-9-desaturase in human HepG2 cells 19249203
Stearoyl-CoA desaturase IC50 = 8.6 nM 8.07 Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells 19577469
Unchecked IC50 = 110.0 nM 6.96 Inhibition of rat microsomal Delta-9-desaturase 19249203
Acyl-CoA desaturase 1 IC50 = 110.0 nM 6.96 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
19249203 10.1016/j.bmcl.2009.02.019 Unchecked 3
19249203 10.1016/j.bmcl.2009.02.019 Liver microsomes 2
19577469 10.1016/j.bmcl.2009.06.017 Liver microsomes 2
19249203 10.1016/j.bmcl.2009.02.019 Stearoyl-CoA desaturase 1
19249203 10.1016/j.bmcl.2009.02.019 Acyl-CoA (8-3)-desaturase 1
19249203 10.1016/j.bmcl.2009.02.019 Acyl-CoA 6-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