Compound Detail

CHEMBL4633981

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CC(C)(C)C(=O)OCOP(=O)(NCc1ccccc1)C1CCCN(O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4633981
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRGOVAHUIMPWHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

2.91

ALogP

HBA

HBD

105.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.01	6.24	98.0	2
D-423MG CHEMBL2366134	IC50	6.61	6.015	244.4	2
Alpha-enolase CHEMBL3298	IC50	5.4	5.4	3945.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	98.0	nM	7.01	Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ...	32676158
D-423MG	IC50	=	244.4	nM	6.61	Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ...	33130289
Unchecked	IC50	=	3394.0	nM	5.47	Cytotoxicity against human LN-319 cells expressing ENO1 assessed as cell growth ...	36251833
D-423MG	IC50	=	3781.0	nM	5.42	Cytotoxicity against human D-423MG cells expressing ENO1 assessed as cell growth...	36251833
Alpha-enolase	IC50	=	3945.0	nM	5.4	Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days by cry...	32676158
Alpha-enolase	IC50	=	4020.0	nM	5.4	Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days by crysta...	32676158

PubMed	DOI	Target Context	# Activities
32676158	10.1021/acsmedchemlett.0c00203	Alpha-enolase	2
36251833	10.1021/acs.jmedchem.2c01039	D-423MG	2
32676158	10.1021/acsmedchemlett.0c00203	Unchecked	1
33130289	10.1016/j.bmcl.2020.127656	D-423MG	1
36251833	10.1021/acs.jmedchem.2c01039	Unchecked	1

Data from ChEMBL 36 via Core Engine