Compound Detail

CHEMBL3787379

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CCC(=O)NCCOCCOCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787379
Phase	Preclinical
Structure Type	MOL
InChI Key	JOKUSRASTVQLGX-NLWCPLLQSA-N
Parent Compound	CHEMBL3787701
Active Moiety	CHEMBL3787701

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1276.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C66H92F9N15O22
MW	1618.53

Activity Summary

EC50 2 meas. best 8.63

Ki 1 meas. best 8.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Type-1 angiotensin II receptor CHEMBL227	EC50	8.63	8.625	2.3	2
Type-1 angiotensin II receptor CHEMBL227	Ki	8.51	8.51	3.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Type-1 angiotensin II receptor	EC50	=	2.344	nM	8.63	Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Ga...	26824643
Type-1 angiotensin II receptor	EC50	=	2.4	nM	8.62	Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Ga...	26824643
Type-1 angiotensin II receptor	Ki	=	3.1	nM	8.51	Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Va...	26824643

Literature References

PubMed	DOI	Target Context	# Activities
26824643	10.1021/acs.jmedchem.5b01495	Type-1 angiotensin II receptor	3
26824643	10.1021/acs.jmedchem.5b01495	CHO	1

Data from ChEMBL 36 via Core Engine