Compound Detail

CHEMBL4574832

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O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4574832
Phase	Preclinical
Structure Type	MOL
InChI Key	LFBGEWWFVHQYKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.9

MW (Da)

4.55

ALogP

HBA

HBD

92.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.77	6.77	170.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.43	6.43	370.0	1
MCF7 CHEMBL387	IC50	4.43	4.43	37160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	170.0	nM	6.77	Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec...	31284081
Serine/threonine-protein kinase B-raf	IC50	=	370.0	nM	6.43	Inhibition of human wild type BRAF by Kinase-Glo luminescence assay	31284081
MCF7	IC50	=	37160.0	nM	4.43	Cytotoxicity against human MCF7 cells expressing VEGFR2 and wild type BRAF measu...	31284081

PubMed	DOI	Target Context	# Activities
31284081	10.1016/j.ejmech.2019.06.063	MCF7	2
31284081	10.1016/j.ejmech.2019.06.063	Vascular endothelial growth factor receptor 2	1
31284081	10.1016/j.ejmech.2019.06.063	Serine/threonine-protein kinase B-raf	1
31284081	10.1016/j.ejmech.2019.06.063	T47D	1

Data from ChEMBL 36 via Core Engine