Compound Detail

CHEMBL1253853

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1253853
Phase	Preclinical
Structure Type	MOL
InChI Key	MWIASLNTAGRGGA-ZJPWWDJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.8

MW (Da)

1.52

ALogP

HBA

HBD

129.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.44

IC50 3 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL3996	Ki	8.44	8.44	3.6	1
Oxytocin receptor CHEMBL3996	IC50	8.05	8.05	8.9	1
Oxytocin receptor CHEMBL2049	Ki	7.89	7.89	13.0	2
Vasopressin V1a receptor CHEMBL2868	Ki	6.96	6.96	110.0	1
Vasopressin V1a receptor CHEMBL1889	Ki	6.75	6.75	180.0	2
Vasopressin V2 receptor CHEMBL3766	Ki	6.7	6.7	200.0	1
Vasopressin V1a receptor CHEMBL2868	IC50	6.43	6.43	370.0	1
Vasopressin V2 receptor CHEMBL3766	IC50	6.24	6.24	570.0	1
Vasopressin V2 receptor CHEMBL1790	Ki	6.23	6.23	590.0	2

Parameter	Value	Units	Species
F	35.0	%	Rattus norvegicus
F	20.0	%	Homo sapiens
F	25.0	%	Canis lupus familiaris
F	21.0	%	Pan troglodytes
F	17.0	%	Canis lupus familiaris
F	17.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	Ki	=	3.6	nM	8.44	Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue	20550119
Oxytocin receptor	IC50	=	8.9	nM	8.05	Inhibition of rat uterus OT receptor	23270988
Oxytocin receptor	Ki	=	13.0	nM	7.89	Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue	20550119
Oxytocin receptor	Ki	=	13.0	nM	7.89	Binding affinity to human OT receptor	23270988
Vasopressin V1a receptor	Ki	=	110.0	nM	6.96	Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissu...	20550119
Vasopressin V1a receptor	Ki	=	180.0	nM	6.75	Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tis...	20550119
Vasopressin V1a receptor	Ki	=	180.0	nM	6.75	Binding affinity to human liver V1A receptor	23270988
Vasopressin V2 receptor	Ki	=	200.0	nM	6.7	Displacement of [3H]vasopressin from vasopressin V2 receptor in rat kidney tissu...	20550119
Vasopressin V1a receptor	IC50	=	370.0	nM	6.43	Inhibition of rat liver V1a receptor	23270988
Vasopressin V2 receptor	IC50	=	570.0	nM	6.24	Inhibition of rat kidney V2 receptor	23270988
Vasopressin V2 receptor	Ki	=	590.0	nM	6.23	Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tis...	20550119
Vasopressin V2 receptor	Ki	=	590.0	nM	6.23	Binding affinity to human V2 receptor	23270988

PubMed	DOI	Target Context	# Activities
20550119	10.1021/jm901812z	Rattus norvegicus	3
20550119	10.1021/jm901812z	Oxytocin receptor	2
20550119	10.1021/jm901812z	Vasopressin V1a receptor	2
20550119	10.1021/jm901812z	Vasopressin V2 receptor	2
20550119	10.1021/jm901812z	Unchecked	2
23270988	10.1016/j.bmcl.2012.10.116	Vasopressin V1a receptor	2
23270988	10.1016/j.bmcl.2012.10.116	Vasopressin V2 receptor	2
23270988	10.1016/j.bmcl.2012.10.116	Oxytocin receptor	2
20550119	10.1021/jm901812z	Homo sapiens	1
20550119	10.1021/jm901812z	Canis familiaris	1
20550119	10.1021/jm901812z	Pan troglodytes	1
20550119	10.1021/jm901812z	No relevant target	1
23270988	10.1016/j.bmcl.2012.10.116	Canis familiaris	1
23270988	10.1016/j.bmcl.2012.10.116	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine