Compound Detail

CHEMBL4440303

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CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4440303
Phase	Preclinical
Structure Type	MOL
InChI Key	LQEROZJFLGEKCE-DEROCRMFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2122.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C101H156N16O31S
MW	2122.51

Activity Summary

IC50 2 meas. best 10.2

EC50 1 meas. best 9.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholecystokinin receptor type A CHEMBL1901	IC50	10.2	10.2	0.1	1
Cholecystokinin receptor type A CHEMBL1901	EC50	9.67	9.67	0.2	1
Gastrin/cholecystokinin type B receptor CHEMBL298	IC50	6.89	6.89	128.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	36.0	hr	Sus scrofa

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholecystokinin receptor type A	IC50	=	0.0631	nM	10.2	Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell mem...	30624060
Cholecystokinin receptor type A	EC50	=	0.2138	nM	9.67	Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 ...	30624060
Gastrin/cholecystokinin type B receptor	IC50	=	128.82	nM	6.89	Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell mem...	30624060

Literature References

PubMed	DOI	Target Context	# Activities
30624060	10.1021/acs.jmedchem.8b01558	Sus scrofa	4
30624060	10.1021/acs.jmedchem.8b01558	ADMET	3
30624060	10.1021/acs.jmedchem.8b01558	Cholecystokinin receptor type A	2
30624060	10.1021/acs.jmedchem.8b01558	Gastrin/cholecystokinin type B receptor	2

Data from ChEMBL 36 via Core Engine