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

CHEMBL9485

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
CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9485
Phase Preclinical
Structure Type MOL
InChI Key IEKOTSCYBBDIJC-LJQANCHMSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
5.17
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H32Cl2N2O4
MW 459.41
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 9 meas. best 7.3
Ki 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 Ki 7.31 7.31 49.0 1
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.3 7.3 50.0 2
Cholecystokinin receptor type A
CHEMBL3501
 IC50 7.18 6.4233 66.0 3
Cavia porcellus
CHEMBL369
 IC50 6.75 6.75 180.0 2
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 5.52 5.52 3000.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A Ki = 49.0 nM 7.31 Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pan... 1552499
Cholecystokinin receptor type A IC50 = 50.0 nM 7.3 Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancr... -
Cholecystokinin receptor type A IC50 = 50.0 nM 7.3 Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A ... -
Cholecystokinin receptor type A IC50 = 66.0 nM 7.18 Compound was evaluated for the binding affinity against CCK A receptor in pancre... 2704023
Cholecystokinin receptor type A IC50 = 66.0 nM 7.18 Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A recept... 1766000
Cavia porcellus IC50 = 180.0 nM 6.75 Compound was evaluated for the ability to inhibit CCK-stimulated amylase release... 2704023
Cavia porcellus IC50 = 180.0 nM 6.75 Inhibition of CCK-8-stimulated amylase release 1766000
Gastrin/cholecystokinin type B receptor IC50 = 3000.0 nM 5.52 Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B ... -
Gastrin/cholecystokinin type B receptor IC50 = 5600.0 nM 5.25 Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B recepto... -
Cholecystokinin receptor type A IC50 = 12400.0 nM 4.91 Compound was evaluated for the binding affinity against CCK A receptor in cortic... 2704023

Literature References

PubMed DOI Target Context # Activities
2704023 10.1021/jm00124a003 Cholecystokinin receptor type A 2
- 10.1016/S0960-894X(00)80681-2 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80681-2 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80681-2 Rattus norvegicus 1
2704023 10.1021/jm00124a003 Cavia porcellus 1
1552499 10.1021/jm00084a009 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80687-3 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80687-3 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80687-3 Unchecked 1
1766000 10.1021/jm00116a002 Cholecystokinin receptor type A 1
1766000 10.1021/jm00116a002 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine