Compound Detail

CHEMBL221436

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221436
Phase	Preclinical
Structure Type	MOL
InChI Key	KEBRFHAVFOSSOX-CDKUOFBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1040.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H65N13O11S2
MW	1040.24

Activity Summary

Ki 8 meas. best 9.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1b receptor CHEMBL2659	Ki	9.6	9.6	0.2	1
Vasopressin V1b receptor CHEMBL1921	Ki	9.54	9.54	0.3	1
Vasopressin V2 receptor CHEMBL3766	Ki	9.52	9.52	0.3	1
Vasopressin V2 receptor CHEMBL1790	Ki	8.92	8.92	1.2	1
Vasopressin V1a receptor CHEMBL1889	Ki	7.94	7.94	11.4	1
Vasopressin V1a receptor CHEMBL2868	Ki	7.22	7.22	60.0	1
Oxytocin receptor CHEMBL2049	Ki	6.87	6.87	136.0	1
Oxytocin receptor CHEMBL3996	Ki	6.08	6.08	826.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1b receptor	Ki	=	0.25	nM	9.6	Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 ce...	17300166
Vasopressin V1b receptor	Ki	=	0.29	nM	9.54	Binding affinity against human vasopressin V1b receptor was determined by using ...	15084136
Vasopressin V2 receptor	Ki	=	0.3	nM	9.52	Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes	17300166
Vasopressin V2 receptor	Ki	=	1.2	nM	8.92	Binding affinity against human vasopressin V2 receptor was determined by using p...	15084136
Vasopressin V1a receptor	Ki	=	11.4	nM	7.94	Binding affinity against human vasopressin V1a receptor was determined by using ...	15084136
Vasopressin V1a receptor	Ki	=	60.0	nM	7.22	Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane	17300166
Oxytocin receptor	Ki	=	136.0	nM	6.87	Binding affinity against human oxytocin receptor was determined by using plasma ...	15084136
Oxytocin receptor	Ki	=	826.0	nM	6.08	Displacement of [3H]AVP from rat OT receptor expressed in CHO cells	17300166

Literature References

PubMed	DOI	Target Context	# Activities
15084136	10.1021/jm030611c	Unchecked	2
17300166	10.1021/jm060928n	Rattus norvegicus	2
17300166	10.1021/jm060928n	Oxytocin receptor	2
15084136	10.1021/jm030611c	Vasopressin V1b receptor	1
15084136	10.1021/jm030611c	Vasopressin V1a receptor	1
15084136	10.1021/jm030611c	Vasopressin V2 receptor	1
15084136	10.1021/jm030611c	Oxytocin receptor	1
15084136	10.1021/jm030611c	Vasopressin V1 receptor	1
17300166	10.1021/jm060928n	Vasopressin V1b receptor	1
17300166	10.1021/jm060928n	Vasopressin V2 receptor	1
17300166	10.1021/jm060928n	Vasopressin V1a receptor	1
17300166	10.1021/jm060928n	Vasopressin receptor	1
17300166	10.1021/jm060928n	Vasopressin V1 receptor	1
17300166	10.1021/jm060928n	Unchecked	1

Data from ChEMBL 36 via Core Engine