Compound Detail

CHEMBL3142391

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NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3142391
Phase	Preclinical
Structure Type	MOL
InChI Key	PWPVANGLZUNDSV-WMSKUISGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1192.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C55H81N15O13S
MW	1192.41

Activity Summary

Kd 2 meas. best 8.5

Ki 2 meas. best 10.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B1 bradykinin receptor CHEMBL4308	Ki	10.46	10.46	0.0	1
Homo sapiens CHEMBL372	Kd	8.5	7.0	3.2	2
B2 bradykinin receptor CHEMBL3157	Ki	7.21	7.21	62.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B1 bradykinin receptor	Ki	=	0.035	nM	10.46	Ability to bind to human cloned B1 receptor in competition binding experiments w...	10882364
Homo sapiens	Kd	=	3.162	nM	8.5	Ability to inhibit contraction of human umbilical vein (HUV) induced by [des-Arg...	10882364
B2 bradykinin receptor	Ki	=	62.0	nM	7.21	Ability to bind to human cloned B2 receptor in competition binding experiments w...	10882364
Homo sapiens	Kd	=	3162.28	nM	5.5	Inhibition of contraction of human umbilical vein (HUV) induced by different con...	10882364

Literature References

PubMed	DOI	Target Context	# Activities
10882364	10.1021/jm990961s	Homo sapiens	2
10882364	10.1021/jm990961s	B2 bradykinin receptor	1
10882364	10.1021/jm990961s	B1 bradykinin receptor	1

Data from ChEMBL 36 via Core Engine