Compound Detail

CHEMBL2111261

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CC(=O)O)Cc1ccccc1.O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2111261
Phase	Preclinical
Structure Type	MOL
InChI Key	WEDXJCHKZFQJIC-PVYCQFCTSA-N
Parent Compound	CHEMBL2111312
Active Moiety	CHEMBL2111312

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

557.7

MW (Da)

5.22

ALogP

HBA

HBD

120.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gastrin/cholecystokinin type B receptor CHEMBL2854	IC50	9.29	9.29	0.5	1
Cholecystokinin receptor type A CHEMBL2871	IC50	7.59	7.59	25.5	1

Parameter	Value	Units	Species
Ke	2.8	nM	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gastrin/cholecystokinin type B receptor	IC50	=	0.51	nM	9.29	Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty...	7684452
Cholecystokinin receptor type A	IC50	=	25.5	nM	7.59	Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty...	7684452

PubMed	DOI	Target Context	# Activities
7684452	10.1021/jm00057a005	Cholecystokinin receptor type A	1
7684452	10.1021/jm00057a005	Gastrin/cholecystokinin type B receptor	1
7684452	10.1021/jm00057a005	Unchecked	1
7684452	10.1021/jm00057a005	ADMET	1

Data from ChEMBL 36 via Core Engine