Compound Detail

CHEMBL1790938

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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)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1790938
Phase	Preclinical
Structure Type	BOTH
InChI Key	DYASWPQNHOGBMN-KOMPESINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

770.0

MW (Da)

2.29

ALogP

HBA

HBD

183.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL3996	IC50	7.75	7.75	18.0	1
Vasopressin V2 receptor CHEMBL3766	IC50	5.37	5.37	4300.0	1
Vasopressin V1a receptor CHEMBL2868	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	IC50	=	18.0	nM	7.75	Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor...	1331448
Vasopressin V2 receptor	IC50	=	4300.0	nM	5.37	Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu...	1331448
Vasopressin V1a receptor	IC50	=	14000.0	nM	4.85	Concentration required to displace 50% of [3H]arginine vasopressin from rat live...	1331448

PubMed	DOI	Target Context	# Activities
1331448	10.1021/jm00099a019	Oxytocin receptor	1
1331448	10.1021/jm00099a019	Vasopressin V1a receptor	1
1331448	10.1021/jm00099a019	Vasopressin V2 receptor	1

Data from ChEMBL 36 via Core Engine