Compound Detail

CHEMBL273642

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Cc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL273642
Phase	Preclinical
Structure Type	MOL
InChI Key	XFYMRWMMLZQVPZ-UEQHJPEQSA-N
Parent Compound	CHEMBL1182945
Active Moiety	CHEMBL1182945

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

664.8

MW (Da)

6.58

ALogP

HBA

HBD

106.6

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin receptor type B CHEMBL1785	IC50	8.72	8.6	1.9	2
Endothelin-1 receptor CHEMBL252	IC50	4.29	4.2	51703.0	2

Parameter	Value	Units	Species
AUC	3030.0	ng.hr.mL-1	-
AUC	730.0	ng.hr.mL-1	-
F	24.0	%	Eutheria
T1/2	1.8	hr	-
T1/2	4.8	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin receptor type B	IC50	=	1.9	nM	8.72	Binding ability determined by the displacement of [125 I]ET-3 from the human End...	10479299
Endothelin receptor type B	IC50	=	3.3	nM	8.48	Binding ability determined by the displacement of [125 I]ET-3 from the human End...	10479299
Endothelin-1 receptor	IC50	=	51703.0	nM	4.29	Binding ability determined by the displacement of [125I]ET1 from the human endot...	10479299
Endothelin-1 receptor	IC50	=	77360.0	nM	4.11	Binding ability determined by the displacement of [125I]ET1 from the human endot...	10479299

PubMed	DOI	Target Context	# Activities
10479299	10.1021/jm990171i	ADMET	5
10479299	10.1021/jm990171i	Endothelin-1 receptor	2
10479299	10.1021/jm990171i	Endothelin receptor type B	2
10479299	10.1021/jm990171i	Endothelin receptor, ET-A/ET-B	2

Data from ChEMBL 36 via Core Engine