Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL340413

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340413
Phase Preclinical
Structure Type MOL
InChI Key COZGZMCLUAHPHG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
3.64
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27Cl2N3O4
MW 456.37
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 6.7 6.7 200.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 6.22 6.22 600.0 1
Cholecystokinin receptor type A
CHEMBL2871
 IC50 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 200.0 nM 6.7 Concentration required to inhibit by 50% the specific binding of [3H]pentagastri... 1732532
Gastrin/cholecystokinin type B receptor IC50 = 600.0 nM 6.22 Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B... 1732532
Cholecystokinin receptor type A IC50 = 13500.0 nM 4.87 Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to... 1732532

Literature References

PubMed DOI Target Context # Activities
1732532 10.1021/jm00079a003 Canis familiaris 4
1732532 10.1021/jm00079a003 Gastrin/cholecystokinin type B receptor 3
1732532 10.1021/jm00079a003 Cholecystokinin receptor type A 2
1732532 10.1021/jm00079a003 Unchecked 2
1732532 10.1021/jm00079a003 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine