Compound Detail

CHEMBL312754

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL312754
Phase	Preclinical
Structure Type	BOTH
InChI Key	XIEWFECSPPTVQN-YXRHCLBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

926.1

MW (Da)

-2.12

ALogP

HBA

HBD

357.6

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C43H67N13O10
MW	926.09
Aromatic Rings	2
Heavy Atoms	66
NP-Likeness	0.07

Activity Summary

Kd 5 meas. best 8.61

IC50 4 meas. best 9.25

EC50 3 meas. best 8.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	IC50	9.25	9.25	0.6	1
Angiotensin II receptor CHEMBL2094112	IC50	8.8	8.545	1.6	2
Angiotensin II receptor CHEMBL2094112	Kd	8.61	8.605	2.5	2
Oryctolagus cuniculus CHEMBL374	Kd	8.61	8.61	2.5	1
Unchecked CHEMBL612545	Kd	8.61	8.61	2.5	1
Angiotensin II receptor CHEMBL2094256	Kd	8.6	8.6	2.5	1
Type-1 angiotensin II receptor A CHEMBL329	EC50	8.32	8.25	4.8	2
Angiotensin II receptor CHEMBL2094256	IC50	8.24	8.24	5.8	1
Type-1 angiotensin II receptor CHEMBL227	EC50	8.04	8.04	9.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	IC50	=	0.56	nM	9.25	The compound was tested for its inhibitory activity as antagonist of AI on guine...	1875337
Angiotensin II receptor	IC50	=	1.6	nM	8.8	Binding affinity against Angiotensin II receptor, from rat adrenal gland	1956044
Oryctolagus cuniculus	Kd	=	2.455	nM	8.61	Antagonist activity pA2, was measured in the in vitro rabbit aorta strip assay	2724307
Angiotensin II receptor	Kd	=	2.455	nM	8.61	In vitro antagonist activity (ANG II like) expressed as percent activity relativ...	1920354
Unchecked	Kd	=	2.455	nM	8.61	Competitive antagonist at angiotensin 2 receptor in rabbit aorta assessed as rig...	894674
Angiotensin II receptor	Kd	=	2.512	nM	8.6	In vitro antagonist activity (ANG II like) expressed as percent activity relativ...	1920354
Angiotensin II receptor	Kd	=	2.512	nM	8.6	pA2 value was determined in the range of competitive inhibition in the in vitro ...	3346871
Type-1 angiotensin II receptor A	EC50	=	4.8	nM	8.32	Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by...	-
Angiotensin II receptor	IC50	=	5.1	nM	8.29	Binding affinity for rat brain Angiotensin II receptor	1956044
Angiotensin II receptor	IC50	=	5.8	nM	8.24	Inhibitory activity as antagonist of AII on guinea pig ileum	1875337
Type-1 angiotensin II receptor A	EC50	=	6.6	nM	8.18	Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by...	-
Type-1 angiotensin II receptor	EC50	=	9.2	nM	8.04	Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins b...	-

Literature References

PubMed	DOI	Target Context	# Activities
1920354	10.1021/jm00114a012	Angiotensin II receptor	5
894674	10.1021/jm00218a012	Rattus norvegicus	4
894674	10.1021/jm00218a012	Unchecked	3
1920354	10.1021/jm00114a012	Rattus norvegicus	2
1875337	10.1021/jm00112a014	Angiotensin II receptor	2
1956044	10.1021/jm00115a014	Angiotensin II receptor	2
3346871	10.1021/jm00398a005	Angiotensin II receptor	2
3346871	10.1021/jm00398a005	Rattus norvegicus	2
2724307	10.1021/jm00126a037	Oryctolagus cuniculus	1
1920354	10.1021/jm00114a012	Oryctolagus cuniculus	1
1875337	10.1021/jm00112a014	Cavia porcellus	1
894674	10.1021/jm00218a012	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine