Compound Detail

CHEMBL64605

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CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)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	CHEMBL64605
Phase	Preclinical
Structure Type	BOTH
InChI Key	DDROKKYSSQPXQO-FWEHEUNISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

696.8

MW (Da)

2.01

ALogP

HBA

HBD

221.8

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C34H44N6O8S
MW	696.83
Aromatic Rings	3
Heavy Atoms	49
NP-Likeness	-0.28

Activity Summary

IC50 14 meas. best 7.6

Ki 4 meas. best 8.74

EC50 3 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gastrin/cholecystokinin type B receptor CHEMBL3508	EC50	9.0	9.0	1.0	1
Cholecystokinin receptor CHEMBL2111334	Ki	8.74	8.74	1.8	1
Gastrin/cholecystokinin type B receptor CHEMBL3508	Ki	8.03	8.03	9.4	1
Gastrin/cholecystokinin type B receptor CHEMBL298	EC50	7.89	7.89	13.0	1
Gastrin/cholecystokinin type B receptor CHEMBL298	IC50	7.6	7.6	25.0	5
Gastrin/cholecystokinin type B receptor CHEMBL3508	IC50	7.6	7.6	25.0	1
Unchecked CHEMBL612545	IC50	7.6	7.6	25.0	1
Gastrin/cholecystokinin type B receptor CHEMBL298	Ki	7.38	7.38	42.0	1
Cholecystokinin receptor type A CHEMBL2871	IC50	5.75	5.75	1800.0	1
Cholecystokinin receptor type A CHEMBL3501	IC50	5.75	5.75	1800.0	6
Cavia porcellus CHEMBL369	EC50	5.58	5.58	2600.0	1
Cholecystokinin receptor type A CHEMBL3501	Ki	4.92	4.92	11900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gastrin/cholecystokinin type B receptor	EC50	=	1.0	nM	9.0	Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat b...	11020275
Cholecystokinin receptor	Ki	=	1.8	nM	8.74	Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral...	3560164
Gastrin/cholecystokinin type B receptor	Ki	=	9.4	nM	8.03	Compound was tested for binding affinity against Cholecystokinin type B receptor...	11020275
Gastrin/cholecystokinin type B receptor	EC50	=	13.0	nM	7.89	Agonist activity at CCKBR in human NCI-H345 cells assessed as calcium release	32686940
Gastrin/cholecystokinin type B receptor	IC50	=	25.0	nM	7.6	Tested for the inhibition of specific [3H]propionyl-CCK-8 binding to guinea pig ...	-
Gastrin/cholecystokinin type B receptor	IC50	=	25.0	nM	7.6	Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pi...	1700123
Gastrin/cholecystokinin type B receptor	IC50	=	25.0	nM	7.6	Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin...	-
Gastrin/cholecystokinin type B receptor	IC50	=	25.0	nM	7.6	Compound was tested for its inhibitory activity in cortical cholecystokinin type...	1992147
Gastrin/cholecystokinin type B receptor	IC50	=	25.0	nM	7.6	Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex	1375964
Gastrin/cholecystokinin type B receptor	IC50	=	25.0	nM	7.6	Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2	16302807
Unchecked	IC50	=	25.0	nM	7.6	Inhibition of [125]BH-CCK8 binding to guinea pig cortex CCKBR by radioligand bin...	32686940
Gastrin/cholecystokinin type B receptor	Ki	=	42.0	nM	7.38	Binding affinity against cholecystokinin type B receptor on guinea pig cortex.	11020275
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Tested for the inhibition of specific [3H]propionyl-CCK-8 binding to guinea pig ...	-
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Inhibition of [125]BH-CCK8 binding to guinea pig pancreas CCKAR by radioligand b...	32686940
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Displacement of [3H]propionylCCK8 from rat pancreatic CCK1	16302807
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.	1375964
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Compound was tested for its inhibitory activity in pancreatic cholecystokinin ty...	1992147
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokin...	-
Cholecystokinin receptor type A	IC50	=	1800.0	nM	5.75	Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi...	1700123
Cavia porcellus	EC50	=	2600.0	nM	5.58	Stimulation of amylase release in guinea pig pancreas	1375964

Literature References

PubMed	DOI	Target Context	# Activities
11020275	10.1021/jm0000416	Gastrin/cholecystokinin type B receptor	3
32686940	10.1021/acs.jmedchem.0c00530	Gastrin/cholecystokinin type B receptor	2
1375964	10.1021/jm00089a010	Cavia porcellus	2
1992147	10.1021/jm00105a068	Cholecystokinin receptor type A	1
32686940	10.1021/acs.jmedchem.0c00530	Cholecystokinin receptor type A	1
32686940	10.1021/acs.jmedchem.0c00530	Unchecked	1
16302807	10.1021/jm050689o	Gastrin/cholecystokinin type B receptor	1
16302807	10.1021/jm050689o	Cholecystokinin receptor type A	1
1375964	10.1021/jm00089a010	Gastrin/cholecystokinin type B receptor	1
1375964	10.1021/jm00089a010	Cholecystokinin receptor type A	1
11020275	10.1021/jm0000416	Cholecystokinin receptor type A	1
-	10.1016/S0960-894X(97)00107-8	Cholecystokinin receptor type A	1
1992147	10.1021/jm00105a068	Gastrin/cholecystokinin type B receptor	1
3560164	10.1021/jm00387a027	Cholecystokinin receptor	1
-	10.1016/S0960-894X(00)80680-0	Cavia porcellus	1
-	10.1016/S0960-894X(00)80680-0	Cholecystokinin receptor type A	1
-	10.1016/S0960-894X(00)80680-0	Gastrin/cholecystokinin type B receptor	1
1700123	10.1021/jm00173a006	Gastrin/cholecystokinin type B receptor	1
1700123	10.1021/jm00173a006	Cholecystokinin receptor type A	1
-	10.1016/S0960-894X(97)00107-8	Cholecystokinin receptor	1

Data from ChEMBL 36 via Core Engine