Compound Detail

CHEMBL394602

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CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL394602
Phase	Preclinical
Structure Type	MOL
InChI Key	QSWYUUWOWAFPRH-PDQNOIBYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1127.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H74N16O12
MW	1127.28

Activity Summary

Ki 5 meas. best 10.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	10.49	9.968	0.0	5

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	0.032	nM	10.49	Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisat...	17850055
Vasopressin V1a receptor	Ki	=	0.036	nM	10.44	Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisat...	17850055
Vasopressin V1a receptor	Ki	=	0.21	nM	9.68	Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRE...	17850055
Vasopressin V1a receptor	Ki	=	0.21	nM	9.68	Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRE...	17850055
Vasopressin V1a receptor	Ki	=	0.28	nM	9.55	Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRE...	17850055

Literature References

PubMed	DOI	Target Context	# Activities
17850055	10.1021/jm061404q	Vasopressin V1a receptor	6
17850055	10.1021/jm061404q	Oxytocin receptor	1

Data from ChEMBL 36 via Core Engine