Compound Detail

CHEMBL4530593

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CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4530593
Phase	Preclinical
Structure Type	MOL
InChI Key	YRMVKBDHZZQQAJ-BRVDMHQTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1486.7

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C67H91N17O18S2
MW	1486.70

Activity Summary

IC50 2 meas. best 7.92

Kd 1 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ephrin type-A receptor 4 CHEMBL3988	IC50	7.92	7.215	12.0	2
Ephrin type-A receptor 4 CHEMBL3988	Kd	7.72	7.72	19.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	72.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ephrin type-A receptor 4	IC50	=	12.0	nM	7.92	Antagonist activity against human EphA4 receptor assessed as inhibition of bindi...	27660688
Ephrin type-A receptor 4	Kd	=	19.0	nM	7.72	Binding affinity to 6His-tagged EphA4 C204A mutant (29 to 104 residues) (unknown...	27660688
Ephrin type-A receptor 4	IC50	=	310.0	nM	6.51	Inhibition of 0.4 ug/ml ephrinA5-induced human EphA4 tyrosine phosphorylation ex...	27660688

Literature References

PubMed	DOI	Target Context	# Activities
27660688	10.1021/acsmedchemlett.6b00132	Ephrin type-A receptor 4	3
27660688	10.1021/acsmedchemlett.6b00132	ADMET	1
27660688	10.1021/acsmedchemlett.6b00132	HT-22	1

Data from ChEMBL 36 via Core Engine