Compound Detail

CHEMBL382359

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c1cncc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382359
Phase	Preclinical
Structure Type	MOL
InChI Key	DWTQAMVPEXBCOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

3.61

ALogP

HBA

HBD

107.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.51

IC50 2 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	EC50	7.51	7.51	31.0	2
Tubulin CHEMBL2095182	IC50	5.06	5.06	8800.0	1
Unchecked CHEMBL612545	IC50	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	EC50	=	31.0	nM	7.51	Cell cycle arrest in A431 cells by accumulation at G2/M phase	16377187
A-431	EC50	=	31.0	nM	7.51	Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft...	24900236
Tubulin	IC50	=	8800.0	nM	5.06	Inhibition of tubulin polymerization	16377187
Unchecked	IC50	=	8800.0	nM	5.06	Inhibition of bovine tubulin polymerization after 30 mins by turbidity assay	24900236

PubMed	DOI	Target Context	# Activities
24900236	10.1021/ml1001568	Vascular endothelial growth factor receptor 2	2
16377187	10.1016/j.bmcl.2005.11.094	Tubulin	1
16377187	10.1016/j.bmcl.2005.11.094	A-431	1
24900236	10.1021/ml1001568	Unchecked	1
24900236	10.1021/ml1001568	A-431	1

Data from ChEMBL 36 via Core Engine