Compound Detail

CHEMBL54443

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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCNCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL54443
Phase	Preclinical
Structure Type	BOTH
InChI Key	WTETWKLTCVIOPR-PBKJTSCRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

756.9

MW (Da)

0.71

ALogP

HBA

HBD

204.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL3996	Ki	8.28	8.28	5.3	1
Vasopressin V2 receptor CHEMBL3766	Ki	6.43	6.43	370.0	1
Vasopressin V1 receptor CHEMBL2095221	Ki	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	Ki	=	5.3	nM	8.28	Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor	2163451
Vasopressin V2 receptor	Ki	=	370.0	nM	6.43	Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin...	2163451
Vasopressin V1 receptor	Ki	=	1200.0	nM	5.92	Inhibition of [3H]arginine vasopressin binding to rat liver Vasopressin V1 recep...	2163451

PubMed	DOI	Target Context	# Activities
2163451	10.1021/jm00169a001	No relevant target	2
2163451	10.1021/jm00169a001	Oxytocin receptor	1
2163451	10.1021/jm00169a001	Vasopressin V1 receptor	1
2163451	10.1021/jm00169a001	Vasopressin V2 receptor	1

Data from ChEMBL 36 via Core Engine