Compound Detail

CHEMBL262993

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)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	CHEMBL262993
Phase	Preclinical
Structure Type	MOL
InChI Key	HRAQSWKGRRUBDJ-FFEQYNEASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

950.1

MW (Da)

4.27

ALogP

HBA

HBD

265.0

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H67N7O10
MW	950.15
Aromatic Rings	4
Heavy Atoms	69
NP-Likeness	0.09

Activity Summary

IC50 7 meas. best 8.46

Kd 2 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin-1 receptor CHEMBL252	IC50	8.46	8.39	3.5	3
Endothelin-1 receptor CHEMBL4130	IC50	8.1	8.1	8.0	1
Endothelin receptor type B CHEMBL4631	IC50	7.82	7.82	15.0	2
Oryctolagus cuniculus CHEMBL374	Kd	7.0	6.9	100.0	2
Endothelin receptor type B CHEMBL1785	IC50	6.68	6.68	210.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.1767	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin-1 receptor	IC50	=	3.5	nM	8.46	Binding affinity against endothelin A receptor from rabbit renal vascular smooth...	7636842
Endothelin-1 receptor	IC50	=	4.0	nM	8.4	Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth m...	9216842
Endothelin-1 receptor	IC50	=	4.9	nM	8.31	Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular ...	7636842
Endothelin-1 receptor	IC50	=	8.0	nM	8.1	Inhibition of endothelin (ET-A) binding to porcine heart membranes	-
Endothelin receptor type B	IC50	=	15.0	nM	7.82	Inhibitory concentration was evaluated by measuring the binding affinity at the ...	9216842
Endothelin receptor type B	IC50	=	15.0	nM	7.82	Binding affinity against endothelin B receptor rat cerebellar membranes.	7636842
Oryctolagus cuniculus	Kd	=	100.0	nM	7.0	Ability to antagonize safrotoxin-6c SRTX-6c stimulated vasoconstriction in vitro...	9216842
Oryctolagus cuniculus	Kd	=	158.49	nM	6.8	Ability to antagonize endothelin -1 (ET-1) stimulated vasoconstriction in vitro ...	9216842
Endothelin receptor type B	IC50	=	210.0	nM	6.68	Binding affinity measured in CHO cells stably transfected with the human endothe...	7636842

Literature References

PubMed	DOI	Target Context	# Activities
9216842	10.1021/jm970161m	Oryctolagus cuniculus	2
7636842	10.1021/jm00015a003	Endothelin-1 receptor	2
7636842	10.1021/jm00015a003	Endothelin receptor type B	2
9216842	10.1021/jm970161m	Endothelin-1 receptor	1
9216842	10.1021/jm970161m	Endothelin receptor type B	1
9216842	10.1021/jm970161m	Rattus norvegicus	1
9216842	10.1021/jm970161m	Caco-2	1
-	10.1016/0960-894X(95)00349-X	Endothelin-1 receptor	1
7636842	10.1021/jm00015a003	Unchecked	1

Data from ChEMBL 36 via Core Engine