Compound Detail

CHEMBL344752

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CC(=O)N1CCCCC1CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL344752
Phase	Preclinical
Structure Type	MOL
InChI Key	IEEUPKSLKYFCDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

505.6

MW (Da)

4.62

ALogP

HBA

HBD

79.4

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL2868	Ki	7.82	7.82	15.0	1
Oxytocin receptor CHEMBL3996	Ki	6.89	6.89	130.0	1
Oxytocin receptor CHEMBL2049	Ki	6.82	6.82	150.0	1
Vasopressin V2 receptor CHEMBL3766	Ki	4.96	4.96	11000.0	1
Vasopressin V1a receptor CHEMBL1889	Ki	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	15.0	nM	7.82	Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginin...	7473590
Oxytocin receptor	Ki	=	130.0	nM	6.89	Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytoci...	7473590
Oxytocin receptor	Ki	=	150.0	nM	6.82	Binding affinity was evaluated by measuring the displacement of [3H]OT (oxytocin...	7473590
Vasopressin V2 receptor	Ki	=	11000.0	nM	4.96	Binding affinity was evaluated by measuring the displacement of [3H]-AVP (argini...	7473590
Vasopressin V1a receptor	Ki	=	22000.0	nM	4.66	Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginin...	7473590

PubMed	DOI	Target Context	# Activities
7473590	10.1021/jm00023a002	Oxytocin receptor	2
7473590	10.1021/jm00023a002	Vasopressin V1a receptor	2
7473590	10.1021/jm00023a002	Vasopressin V2 receptor	1

Data from ChEMBL 36 via Core Engine