Compound Detail

CHEMBL204241

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c1ccc(CNc2ccccc2-c2cnc(Nc3ccc4c(c3)OCCO4)o2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL204241
Phase	Preclinical
Structure Type	MOL
InChI Key	MJQIGYITZDMOHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

4.86

ALogP

HBA

HBD

81.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.46

IC50 2 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tubulin CHEMBL2095182	IC50	8.0	6.925	10.0	2
A-431 CHEMBL614069	EC50	7.46	7.46	35.0	1
NCI/ADR-RES CHEMBL613829	EC50	6.99	6.99	103.0	1

Parameter	Value	Units	Species
AUC	5766.34	ng.hr.mL-1	Mus musculus
Cmax	4600.0	nM	Mus musculus
T1/2	2.43	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tubulin	IC50	=	10.0	nM	8.0	Displacement of [3H]colchicine from tubulin at 65 nM	16377187
A-431	EC50	=	35.0	nM	7.46	Cell cycle arrest in A431 cells by accumulation at G2/M phase	16377187
NCI/ADR-RES	EC50	=	103.0	nM	6.99	Cell cycle arrest in NCI/ADR (MDR) cells by accumulation at G2/M phase	16377187
Tubulin	IC50	=	1400.0	nM	5.85	Inhibition of tubulin polymerization	16377187

PubMed	DOI	Target Context	# Activities
16377187	10.1016/j.bmcl.2005.11.094	Mus musculus	3
16377187	10.1016/j.bmcl.2005.11.094	Tubulin	2
16377187	10.1016/j.bmcl.2005.11.094	NCI/ADR-RES	1
16377187	10.1016/j.bmcl.2005.11.094	A-431	1

Data from ChEMBL 36 via Core Engine