Compound Detail

CHEMBL1688350

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c1cnc(NCc2cnc[nH]2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1688350
Phase	Preclinical
Structure Type	MOL
InChI Key	GGPXVYPZTUORQU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

2.98

ALogP

HBA

HBD

123.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.8

EC50 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	EC50	8.0	8.0	10.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.8	6.44	160.0	2
Unchecked CHEMBL612545	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	EC50	=	10.0	nM	8.0	Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft...	24900236
Vascular endothelial growth factor receptor 2	IC50	=	160.0	nM	6.8	Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin pep...	24900236
Vascular endothelial growth factor receptor 2	IC50	=	830.0	nM	6.08	Inhibition of VEGFR2 expressed HEK293 cells	24900236
Unchecked	IC50	=	1500.0	nM	5.82	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
24900236	10.1021/ml1001568	Unchecked	1
24900236	10.1021/ml1001568	A-431	1

Data from ChEMBL 36 via Core Engine