Compound Detail

CHEMBL2018882

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018882
Phase	Preclinical
Structure Type	MOL
InChI Key	SHKVYTQIJOOEMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

495.3

MW (Da)

5.85

ALogP

HBA

HBD

94.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H19BrN4O4
MW	495.33
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.24

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.22	8.22	6.0	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.05	8.05	9.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.8	7.8	16.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.34	7.34	46.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.03	6.03	930.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.64	5.64	2310.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.26	5.26	5470.0	1
HT-29 CHEMBL384	IC50	5.04	5.04	9100.0	1
MCF7 CHEMBL387	IC50	5.01	5.01	9800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	IC50	=	5.0	nM	8.3	Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay	26526740
Vascular endothelial growth factor receptor 2	IC50	=	6.0	nM	8.22	Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP a...	22229669
Vascular endothelial growth factor receptor 2	IC50	=	6.0	nM	8.22	Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP	26526740
Vascular endothelial growth factor receptor 3	IC50	=	9.0	nM	8.05	Inhibition of VEGFR3 (unknown origin) by radiometric protein kinase assay	26526740
Mast/stem cell growth factor receptor Kit	IC50	=	16.0	nM	7.8	Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay	26526740
Vascular endothelial growth factor receptor 1	IC50	=	46.0	nM	7.34	Inhibition of VEGFR1 (unknown origin) by radiometric protein kinase assay	26526740
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	930.0	nM	6.03	Inhibition of Raf (unknown origin) by radiometric protein kinase assay	26526740
Hepatocyte growth factor receptor	IC50	=	2310.0	nM	5.64	Inhibition of c-MET (unknown origin) by radiometric protein kinase assay	26526740
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5470.0	nM	5.26	Inhibition of Src (unknown origin) by radiometric protein kinase assay	26526740
HT-29	IC50	=	9100.0	nM	5.04	Antiproliferative activity against human HT-29 cells after 72 hrs by MTS assay	22229669
MCF7	IC50	=	9800.0	nM	5.01	Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay	22229669

Literature References

PubMed	DOI	Target Context	# Activities
22229669	10.1021/jm2013453	Epidermal growth factor receptor	1
22229669	10.1021/jm2013453	Vascular endothelial growth factor receptor 2	1
22229669	10.1021/jm2013453	HT-29	1
22229669	10.1021/jm2013453	MCF7	1
22229669	10.1021/jm2013453	PC-3	1
22229669	10.1021/jm2013453	No relevant target	1
26526740	10.1016/j.bmc.2015.10.035	Proto-oncogene tyrosine-protein kinase Src	1
26526740	10.1016/j.bmc.2015.10.035	RAF proto-oncogene serine/threonine-protein kinase	1
26526740	10.1016/j.bmc.2015.10.035	Hepatocyte growth factor receptor	1
26526740	10.1016/j.bmc.2015.10.035	Vascular endothelial growth factor receptor 2	1
26526740	10.1016/j.bmc.2015.10.035	Epidermal growth factor receptor	1
26526740	10.1016/j.bmc.2015.10.035	Vascular endothelial growth factor receptor 1	1
26526740	10.1016/j.bmc.2015.10.035	Vascular endothelial growth factor receptor 3	1
26526740	10.1016/j.bmc.2015.10.035	Platelet-derived growth factor receptor beta	1
26526740	10.1016/j.bmc.2015.10.035	Mast/stem cell growth factor receptor Kit	1

Data from ChEMBL 36 via Core Engine