Compound Detail

CHEMBL5571782

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

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571782
Phase	Preclinical
Structure Type	MOL
InChI Key	MHGQVOUXABZGON-QRAVFQSKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1285.4

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H76N12O19S2
MW	1285.42

Activity Summary

Kd 2 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis A virus cellular receptor 2 CHEMBL4630879	Kd	6.8	6.73	160.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	12.4	hr	Rattus norvegicus
T1/2	8.7	hr	-
T1/2	16.4	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis A virus cellular receptor 2	Kd	=	160.0	nM	6.8	Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 asses...	38894912
Hepatitis A virus cellular receptor 2	Kd	=	217.0	nM	6.66	Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 asses...	38894912

Literature References

PubMed	DOI	Target Context	# Activities
38894912	10.1021/acsmedchemlett.3c00567	ADMET	6
38894912	10.1021/acsmedchemlett.3c00567	Unchecked	4
38894912	10.1021/acsmedchemlett.3c00567	Hepatitis A virus cellular receptor 2	2
38894912	10.1021/acsmedchemlett.3c00567	Kasumi 1	2
38894912	10.1021/acsmedchemlett.3c00567	No relevant target	1

Data from ChEMBL 36 via Core Engine