Compound Detail

CHEMBL409539

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COc1cc2c(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)n(C)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409539
Phase	Preclinical
Structure Type	MOL
InChI Key	RJUQMPZKFMBHQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

3.03

ALogP

HBA

HBD

94.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.3	5.3	5000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.3	5.3	5000.0	1
FM3A CHEMBL614297	IC50	5.3	5.3	5000.0	1
L1210 CHEMBL386	IC50	5.27	5.27	5400.0	1
Unchecked CHEMBL612545	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human Molt4/C8 cells	18260616
CCRF-CEM	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human CEM cells	18260616
FM3A	IC50	=	5000.0	nM	5.3	Antiproliferative activity against mouse FM3A cells	18260616
L1210	IC50	=	5400.0	nM	5.27	Antiproliferative activity against mouse L1210 cells	18260616
Unchecked	IC50	=	18000.0	nM	4.75	Inhibition of bovine tubulin polymerization after 20 mins	18260616

PubMed	DOI	Target Context	# Activities
18260616	10.1021/jm7011547	Unchecked	2
18260616	10.1021/jm7011547	L1210	1
18260616	10.1021/jm7011547	NON-PROTEIN TARGET	1
18260616	10.1021/jm7011547	CCRF-CEM	1
18260616	10.1021/jm7011547	FM3A	1

Data from ChEMBL 36 via Core Engine