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

CHEMBL116127

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]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116127
Phase Preclinical
Structure Type MOL
InChI Key JRSRZYFBWXHHNX-KKUQBAQOSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
4.11
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N5O5
MW 559.67
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 7.64
Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.64 7.64 22.7 2
Rattus norvegicus
CHEMBL376
 IC50 7.11 7.11 77.0 2
Cholecystokinin receptor type A
CHEMBL2871
 Ki 6.24 6.24 572.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 5.21 5.21 6153.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 22.7 nM 7.64 Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancr... 11708921
Cholecystokinin receptor type A IC50 = 22.7 nM 7.64 Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... 11405658
Rattus norvegicus IC50 = 77.0 nM 7.11 Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed rat panc... 11708921
Rattus norvegicus IC50 = 77.0 nM 7.11 Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed pancreat... 11405658
Cholecystokinin receptor type A Ki = 572.0 nM 6.24 Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of ... 9341915
Gastrin/cholecystokinin type B receptor IC50 = 6153.0 nM 5.21 Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cereb... 11708921
Gastrin/cholecystokinin type B receptor IC50 = 6153.0 nM 5.21 Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat... 11405658

Literature References

PubMed DOI Target Context # Activities
11708921 10.1021/jm010898i Cholecystokinin receptor type A 1
11708921 10.1021/jm010898i Gastrin/cholecystokinin type B receptor 1
11708921 10.1021/jm010898i Rattus norvegicus 1
9341915 10.1021/jm9703247 Cholecystokinin receptor type A 1
9341915 10.1021/jm9703247 Gastrin/cholecystokinin type B receptor 1
9341915 10.1021/jm9703247 Cholecystokinin receptor 1
11405658 10.1021/jm010813d Cholecystokinin receptor type A 1
11405658 10.1021/jm010813d Gastrin/cholecystokinin type B receptor 1
11405658 10.1021/jm010813d Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine