Compound Detail

CHEMBL292579

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CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCNCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL292579
Phase	Preclinical
Structure Type	BOTH
InChI Key	YFKASIKGYHDNJC-WCVBITMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

744.9

MW (Da)

0.69

ALogP

HBA

HBD

186.3

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL3996	Ki	7.77	7.77	17.0	1
Vasopressin V1 receptor CHEMBL2095221	Ki	6.62	6.62	240.0	1
Vasopressin V2 receptor CHEMBL3766	Ki	6.26	6.26	550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	Ki	=	17.0	nM	7.77	Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor	2163451
Vasopressin V1 receptor	Ki	=	240.0	nM	6.62	Inhibition of [3H]arginine vasopressin binding to rat liver Vasopressin V1 recep...	2163451
Vasopressin V2 receptor	Ki	=	550.0	nM	6.26	Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin...	2163451

PubMed	DOI	Target Context	# Activities
2163451	10.1021/jm00169a001	Oxytocin receptor	1
2163451	10.1021/jm00169a001	Vasopressin V1 receptor	1
2163451	10.1021/jm00169a001	Vasopressin V2 receptor	1
2163451	10.1021/jm00169a001	No relevant target	1

Data from ChEMBL 36 via Core Engine