Compound Detail

CHEMBL2371240

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2371240
Phase	Preclinical
Structure Type	MOL
InChI Key	AHYVYZHXKWRAHL-MIIQGXDZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1044.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H65N15O11S2
MW	1044.23

Activity Summary

Kd 4 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1 receptor CHEMBL2095221	Kd	7.75	7.475	17.8	2
Oxytocin receptor CHEMBL2049	Kd	5.07	4.655	8545.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1 receptor	Kd	=	17.8	nM	7.75	Compound was evaluated for its dissociation constant (Kd) to rat liver Vasopress...	10201826
Vasopressin V1 receptor	Kd	=	63.5	nM	7.2	Compound was evaluated for its dissociation constant (Kd) to rat liver Vasopress...	10201826
Oxytocin receptor	Kd	=	8545.0	nM	5.07	Compound was evaluated for its dissociation constant (Kd) to guinea pig myometri...	10201826
Oxytocin receptor	Kd	=	57450.0	nM	4.24	Compound was evaluated for its dissociation constant (Kd) to guinea pig myometri...	10201826

Literature References

PubMed	DOI	Target Context	# Activities
10201826	10.1016/s0960-894x(99)00041-4	Oxytocin receptor	2
10201826	10.1016/s0960-894x(99)00041-4	Vasopressin V1 receptor	2
10201826	10.1016/s0960-894x(99)00041-4	Vasopressin V2 receptor	2

Data from ChEMBL 36 via Core Engine