Compound Detail

CHEMBL5423021

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CC3CN(C(=O)OCc4ccccc4)C3)c3c(c2OC)OCO3)CCN1C(=O)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5423021
Phase	Preclinical
Structure Type	MOL
InChI Key	LLIJHERMNDDDKO-IHLOFXLRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

702.8

MW (Da)

6.00

ALogP

HBA

HBD

131.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLM-13 CHEMBL3706572	IC50	5.51	5.51	3120.0	1
JeKo-1 CHEMBL4296445	IC50	5.47	5.47	3390.0	1
NB-4 CHEMBL614188	IC50	5.28	5.28	5250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLM-13	IC50	=	3120.0	nM	5.51	Antiproliferative activity against human MOLM-13 cells assessed as inhibition of...	38352836
JeKo-1	IC50	=	3390.0	nM	5.47	Antiproliferative activity against human JeKo-1 cells assessed as inhibition of ...	38352836
NB-4	IC50	=	5250.0	nM	5.28	Antiproliferative activity against human NB4 cells assessed as inhibition of cel...	38352836

PubMed	DOI	Target Context	# Activities
38352836	10.1021/acsmedchemlett.3c00462	MOLM-13	23
38352836	10.1021/acsmedchemlett.3c00462	NB-4	2
38352836	10.1021/acsmedchemlett.3c00462	JeKo-1	2
38352836	10.1021/acsmedchemlett.3c00462	A549	1
38352836	10.1021/acsmedchemlett.3c00462	HeLa	1
38352836	10.1021/acsmedchemlett.3c00462	U-251	1
38352836	10.1021/acsmedchemlett.3c00462	PBMC	1

Data from ChEMBL 36 via Core Engine