Compound Detail

CHEMBL4126100

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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[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)NC(=O)[C@H](CCC(N)=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4126100
Phase	Preclinical
Structure Type	MOL
InChI Key	XYHRDUDUOHRZSR-SXXMFYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1139.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C51H74N14O12S2
MW	1139.37

Activity Summary

EC50 2 meas. best 5.03

IC50 2 meas. best 7.85

Ki 2 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	IC50	7.85	7.85	14.0	1
Vasopressin V1a receptor CHEMBL1889	Ki	7.52	7.52	30.0	1
Oxytocin receptor CHEMBL2049	Ki	6.78	6.78	166.0	1
Oxytocin receptor CHEMBL2049	IC50	5.76	5.76	1724.0	1
Vasopressin V1b receptor CHEMBL1921	EC50	5.03	5.03	9263.0	1
Vasopressin V2 receptor CHEMBL1790	EC50	4.72	4.72	18919.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	IC50	=	14.0	nM	7.85	Antagonist activity at human liver vasopressin V1a receptor expressed in CHO cel...	29602673
Vasopressin V1a receptor	Ki	=	30.0	nM	7.52	Displacement of [3H]AVP from human liver vasopressin V1a receptor expressed in H...	29602673
Oxytocin receptor	Ki	=	166.0	nM	6.78	Displacement of [3H]OT from human mammary gland oxytocin receptor expressed in H...	29602673
Oxytocin receptor	IC50	=	1724.0	nM	5.76	Antagonist activity at human mammary gland oxytocin receptor expressed in CHO ce...	29602673
Vasopressin V1b receptor	EC50	=	9263.0	nM	5.03	Agonist activity at human vasopressin V1b receptor expressed in CHO cells assess...	29602673
Vasopressin V2 receptor	EC50	=	18919.0	nM	4.72	Agonist activity at human kidney vasopressin V2 receptor expressed in CHO cells ...	29602673

Literature References

PubMed	DOI	Target Context	# Activities
29602673	10.1016/j.bmc.2018.03.019	Unchecked	4
29602673	10.1016/j.bmc.2018.03.019	Vasopressin V1a receptor	3
29602673	10.1016/j.bmc.2018.03.019	Vasopressin V1b receptor	3
29602673	10.1016/j.bmc.2018.03.019	Vasopressin V2 receptor	3
29602673	10.1016/j.bmc.2018.03.019	Oxytocin receptor	3

Data from ChEMBL 36 via Core Engine