Compound Detail

CHEMBL4583231

Enter ChEMBL ID:

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

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)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	CHEMBL4583231
Phase	Preclinical
Structure Type	MOL
InChI Key	OZZSGLNQEWEJTN-QPLNMOKZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1025.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H68N12O13S2
MW	1025.22

Activity Summary

EC50 1 meas. best 10.51

Ki 1 meas. best 8.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL2049	EC50	10.51	10.51	0.0	1
Oxytocin receptor CHEMBL2049	Ki	8.85	8.85	1.4	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.05167	hr	Mus musculus
T1/2	0.0705	hr	Mus musculus
T1/2	0.6108	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	EC50	=	0.031	nM	10.51	Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as ...	30896946
Oxytocin receptor	Ki	=	1.4	nM	8.85	Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membr...	30896946

Literature References

PubMed	DOI	Target Context	# Activities
30896946	10.1021/acs.jmedchem.8b01691	Mus musculus	8
30896946	10.1021/acs.jmedchem.8b01691	ADMET	7
30896946	10.1021/acs.jmedchem.8b01691	Oxytocin receptor	6
30896946	10.1021/acs.jmedchem.8b01691	Unchecked	2
30896946	10.1021/acs.jmedchem.8b01691	Vasopressin V1a receptor	1
30896946	10.1021/acs.jmedchem.8b01691	Vasopressin V1b receptor	1

Data from ChEMBL 36 via Core Engine