Compound Detail

CHEMBL416114

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CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL416114
Phase	Preclinical
Structure Type	MOL
InChI Key	HRFWEUADKZZMBI-YHYOEJKBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

954.2

MW (Da)

1.41

ALogP

HBA

HBD

296.0

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V2 receptor CHEMBL1790	Ki	8.48	8.48	3.3	1
Vasopressin V2 receptor CHEMBL3944	Ki	8.24	8.02	5.8	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V2 receptor	Ki	=	3.3	nM	8.48	Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary me...	2521519
Vasopressin V2 receptor	Ki	=	5.8	nM	8.24	Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary m...	2933517
Vasopressin V2 receptor	Ki	=	5.8	nM	8.24	Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary me...	2521519
Vasopressin V2 receptor	Ki	=	26.0	nM	7.58	Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary me...	2933517

PubMed	DOI	Target Context	# Activities
2521519	10.1021/jm00122a017	Vasopressin V2 receptor	4
2933517	10.1021/jm00150a003	Vasopressin V2 receptor	2
2933517	10.1021/jm00150a003	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine