Compound Detail

CHEMBL5437413

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COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5437413
Phase	Preclinical
Structure Type	MOL
InChI Key	WJJROQBVMHBPRW-VWYCJHECSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

-0.12

ALogP

HBA

HBD

92.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xaa-Pro dipeptidase CHEMBL4185	IC50	6.17	6.17	670.0	1
MV4-11 CHEMBL613835	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xaa-Pro dipeptidase	IC50	=	670.0	nM	6.17	Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alan...	36724486
MV4-11	IC50	=	2200.0	nM	5.66	Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ...	36724486

PubMed	DOI	Target Context	# Activities
36724486	10.1021/acs.jmedchem.2c01535	THP-1	14
36724486	10.1021/acs.jmedchem.2c01535	MV4-11	12
36724486	10.1021/acs.jmedchem.2c01535	OCI-AML2	7
36724486	10.1021/acs.jmedchem.2c01535	Xaa-Pro dipeptidase	2
36724486	10.1021/acs.jmedchem.2c01535	Xaa-Pro aminopeptidase 1	2
36724486	10.1021/acs.jmedchem.2c01535	BMDM	2
36724486	10.1021/acs.jmedchem.2c01535	RAW264.7	2
36724486	10.1021/acs.jmedchem.2c01535	HEK-293T	2
36724486	10.1021/acs.jmedchem.2c01535	ADMET	2
36724486	10.1021/acs.jmedchem.2c01535	T-cell	1

Data from ChEMBL 36 via Core Engine