Compound Detail

CHEMBL123654

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COCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL123654
Phase	Preclinical
Structure Type	MOL
InChI Key	YQRLQMPNYPMVOQ-YRHLNFCOSA-N
Parent Compound	CHEMBL1180361
Active Moiety	CHEMBL1180361

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

636.8

MW (Da)

5.80

ALogP

HBA

HBD

106.6

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin receptor type B CHEMBL1785	IC50	8.77	8.77	1.7	2
Endothelin-1 receptor CHEMBL252	IC50	4.69	4.63	20560.0	2

Parameter	Value	Units	Species
AUC	2500.0	ng.hr.mL-1	-
AUC	200.0	ng.hr.mL-1	-
F	8.0	%	Eutheria
T1/2	2.9	hr	-
T1/2	0.55	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin receptor type B	IC50	=	1.7	nM	8.77	Binding ability determined by the displacement of [125 I]ET-3 from the human End...	10479299
Endothelin receptor type B	IC50	=	1.7	nM	8.77	Binding ability determined by the displacement of [125 I]ET-3 from the human End...	10479299
Endothelin-1 receptor	IC50	=	20560.0	nM	4.69	Binding ability determined by the displacement of [125I]ET1 from the human endot...	10479299
Endothelin-1 receptor	IC50	=	27014.0	nM	4.57	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