Compound Detail

CHEMBL2371961

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NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2CCCCC21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2371961
Phase	Preclinical
Structure Type	MOL
InChI Key	PBQKXQCOAYIIAQ-FDWWKXGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1298.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C61H91N19O13
MW	1298.52

Activity Summary

Kd 2 meas. best 8.82

Ki 2 meas. best 10.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	Ki	10.1	10.03	0.1	2
B2 bradykinin receptor CHEMBL4111	Kd	8.82	8.82	1.5	1
Cavia porcellus CHEMBL369	Kd	8.8	8.8	1.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	Ki	=	0.08	nM	10.1	Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in gui...	8394934
B2 bradykinin receptor	Ki	=	0.11	nM	9.96	Binding affinity towards bradykinin receptor B2 using [3H]bradykinin	7909848
B2 bradykinin receptor	Kd	=	1.514	nM	8.82	Antagonism against bradykinin receptor B2 in guinea pig ileal tissue	8394934
Cavia porcellus	Kd	=	1.585	nM	8.8	Compound was tested for bradykinin-induced contractions in guinea pig ileum	7909848

Literature References

PubMed	DOI	Target Context	# Activities
8394934	10.1021/jm00069a016	B2 bradykinin receptor	2
7909848	10.1021/jm00035a015	B2 bradykinin receptor	1
7909848	10.1021/jm00035a015	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine