Compound Detail

CHEMBL147908

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL147908
Phase	Preclinical
Structure Type	BOTH
InChI Key	CAOZFSYRDJCUQV-CCEHOFDQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

864.0

MW (Da)

1.40

ALogP

HBA

HBD

302.3

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	IC50	6.22	6.22	600.0	1
Endothelin-1 receptor CHEMBL252	IC50	6.19	6.19	650.0	1
Endothelin receptor type B CHEMBL4631	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	IC50	=	600.0	nM	6.22	Compound was tested for its inhibition of ET-1 induced arachidonic acid accumula...	-
Endothelin-1 receptor	IC50	=	650.0	nM	6.19	Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va...	-
Endothelin receptor type B	IC50	=	1300.0	nM	5.89	Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum	-

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)81215-4	Endothelin-1 receptor	1
-	10.1016/S0960-894X(01)81215-4	Endothelin receptor type B	1
-	10.1016/S0960-894X(01)81215-4	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine