Compound Detail

CHEMBL562961

Enter ChEMBL ID:

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

NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL562961
Phase	Preclinical
Structure Type	BOTH
InChI Key	KBZOIRJILGZLEJ-FRPRKMAFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1084.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H65N15O12S2
MW	1084.25

Activity Summary

Ki 2 meas. best 8.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	8.47	8.445	3.4	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	3.4	nM	8.47	Displacement of [125I]OH-LVA from human V1A receptor expressed in African green ...	30395477
Vasopressin V1a receptor	Ki	=	3.8	nM	8.42	Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells...	30395477

Literature References

PubMed	DOI	Target Context	# Activities
19418631	10.1016/j.ejmech.2008.12.010	Rattus norvegicus	3
950656	10.1021/jm00228a023	Rattus norvegicus	3
950656	10.1021/jm00228a023	Oxytocin receptor	2
30395477	10.1021/acs.jmedchem.8b01320	Vasopressin V1a receptor	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
19418631	10.1016/j.ejmech.2008.12.010	Oxytocin receptor	1
19418631	10.1016/j.ejmech.2008.12.010	Vasopressin V1a receptor	1
950656	10.1021/jm00228a023	No relevant target	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine