Compound Detail

CHEMBL203642

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c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203642
Phase	Preclinical
Structure Type	MOL
InChI Key	KYOSYSVVBKBSHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.4

MW (Da)

3.99

ALogP

HBA

HBD

112.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.3

EC50 2 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	EC50	7.75	7.75	18.0	2
Tubulin CHEMBL2095182	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	6.15	6.15	710.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.58	5.58	2600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	EC50	=	18.0	nM	7.75	Cell cycle arrest in A431 cells by accumulation at G2/M phase	16377187
A-431	EC50	=	18.0	nM	7.75	Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft...	24900236
Tubulin	IC50	=	500.0	nM	6.3	Inhibition of tubulin polymerization	16377187
Unchecked	IC50	=	710.0	nM	6.15	Inhibition of bovine tubulin polymerization after 30 mins by turbidity assay	24900236
Vascular endothelial growth factor receptor 2	IC50	=	2600.0	nM	5.58	Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin pep...	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