Compound Detail

CHEMBL4449189

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O=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449189
Phase	Preclinical
Structure Type	MOL
InChI Key	PSZMYZPRCFMLOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.17

ALogP

HBA

HBD

67.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.96	6.96	110.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.89	6.89	130.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.89	6.89	130.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.82	6.82	150.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.6	6.6	250.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.58	6.58	260.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.32	6.32	480.0	1
T47D CHEMBL614361	IC50	4.84	4.84	14350.0	1
MCF7 CHEMBL387	IC50	4.57	4.57	26880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	110.0	nM	6.96	Inhibition of human wild type BRAF by Kinase-Glo luminescence assay	31284081
Fibroblast growth factor receptor 1	IC50	=	130.0	nM	6.89	Inhibition of FGFR1 (unknown origin)	31284081
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	130.0	nM	6.89	Inhibition of RAF1 (unknown origin)	31284081
Platelet-derived growth factor receptor beta	IC50	=	150.0	nM	6.82	Inhibition of PDGFR beta (unknown origin)	31284081
Mast/stem cell growth factor receptor Kit	IC50	=	250.0	nM	6.6	Inhibition of c-kit (unknown origin)	31284081
Vascular endothelial growth factor receptor 2	IC50	=	260.0	nM	6.58	Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec...	31284081
Angiopoietin-1 receptor	IC50	=	480.0	nM	6.32	Inhibition of TIE2 (unknown origin)	31284081
T47D	IC50	=	14350.0	nM	4.84	Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4...	31284081
MCF7	IC50	=	26880.0	nM	4.57	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	3
31284081	10.1016/j.ejmech.2019.06.063	T47D	2
31284081	10.1016/j.ejmech.2019.06.063	RPMI-8226	1
31284081	10.1016/j.ejmech.2019.06.063	HCT-116	1
31284081	10.1016/j.ejmech.2019.06.063	NCI-H522	1
31284081	10.1016/j.ejmech.2019.06.063	MDA-MB-468	1
31284081	10.1016/j.ejmech.2019.06.063	NCI-H226	1
31284081	10.1016/j.ejmech.2019.06.063	HOP-92	1
31284081	10.1016/j.ejmech.2019.06.063	HOP-62	1
31284081	10.1016/j.ejmech.2019.06.063	EKVX	1
31284081	10.1016/j.ejmech.2019.06.063	SR	1
31284081	10.1016/j.ejmech.2019.06.063	Vascular endothelial growth factor receptor 2	1
31284081	10.1016/j.ejmech.2019.06.063	MOLT-4	1
31284081	10.1016/j.ejmech.2019.06.063	K562	1
31284081	10.1016/j.ejmech.2019.06.063	CCRF-CEM	1
31284081	10.1016/j.ejmech.2019.06.063	RAF proto-oncogene serine/threonine-protein kinase	1
31284081	10.1016/j.ejmech.2019.06.063	Mast/stem cell growth factor receptor Kit	1
31284081	10.1016/j.ejmech.2019.06.063	Angiopoietin-1 receptor	1
31284081	10.1016/j.ejmech.2019.06.063	Fibroblast growth factor receptor 1	1
31284081	10.1016/j.ejmech.2019.06.063	Platelet-derived growth factor receptor beta	1

Data from ChEMBL 36 via Core Engine