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

CHEMBL319340

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
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319340
Phase Preclinical
Structure Type BOTH
InChI Key QHJZZUGMLYQWCE-CUPIEXAXSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

847.4
MW (Da)
3.91
ALogP
8
HBA
9
HBD
262.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H51ClN8O9
MW 847.37
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 8.42
EC50 3 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 9.68 9.2333 0.2 3
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.42 8.42 3.8 1
Cholecystokinin receptor type A
CHEMBL3501
 IC50 8.42 8.42 3.8 2
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 5.72 5.72 1900.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.72 5.72 1900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 0.21 nM 9.68 The compound was tested for effective concentration for amylase release in guine... 1716682
Cavia porcellus EC50 = 0.21 nM 9.68 Concentration of the peptide that produced 50% of maximal response using amylase... 1700123
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by u... 1716682
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... 1700123
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A ... -
Cavia porcellus EC50 = 4.6 nM 8.34 Effective concentration for hydrolysis of phosphoinositide in guinea pig pancrea... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1900.0 nM 5.72 Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by usi... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1900.0 nM 5.72 Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pi... 1700123
Gastrin/cholecystokinin type B receptor IC50 = 1900.0 nM 5.72 Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B ... -

Literature References

PubMed DOI Target Context # Activities
1716682 10.1021/jm00113a023 Cavia porcellus 3
1716682 10.1021/jm00113a023 Cholecystokinin receptor type A 1
1716682 10.1021/jm00113a023 Gastrin/cholecystokinin type B receptor 1
1716682 10.1021/jm00113a023 Cholecystokinin receptor 1
1700123 10.1021/jm00173a006 Cholecystokinin receptor type A 1
1700123 10.1021/jm00173a006 Gastrin/cholecystokinin type B receptor 1
1700123 10.1021/jm00173a006 Cavia porcellus 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

Data from ChEMBL 36 via Core Engine