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Compound Detail

CHEMBL3403518

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Cc1nc(N(C)c2ccc(OC(C)C)cc2)c2cc(C)oc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403518
Phase Preclinical
Structure Type MOL
InChI Key NTMALOHZZAUBAI-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
4.39
ALogP
5
HBA
0
HBD
51.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O2
MW 311.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.05

Activity Summary

IC50 8 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 7.94 7.94 11.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.42 7.42 38.5 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.08 7.08 84.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 7.08 7.08 84.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.99 6.99 102.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.3 4.3 50100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 11.6 nM 7.94 Antiproliferative activity against human A431 cells after 48 hrs by sulforhodami... 25882519
Vascular endothelial growth factor receptor 2 IC50 = 38.5 nM 7.42 Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before V... 25882519
Vascular endothelial growth factor receptor 2 IC50 = 38.5 nM 7.42 RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were eval... -
Platelet-derived growth factor receptor beta IC50 = 84.0 nM 7.08 Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min befo... 25882519
Platelet-derived growth factor receptor alpha IC50 = 84.0 nM 7.08 RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were eval... -
Epidermal growth factor receptor IC50 = 102.2 nM 6.99 Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF... 25882519
Epidermal growth factor receptor IC50 = 102.0 nM 6.99 RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were eval... -
NON-PROTEIN TARGET IC50 = 50100.0 nM 4.3 Antiangiogenic activity in VEGF-165 and bFGF-stimulated chicken embryo chorioall... 25882519

Literature References

PubMed DOI Target Context # Activities
25882519 10.1016/j.bmc.2015.03.061 NON-PROTEIN TARGET 3
25882519 10.1016/j.bmc.2015.03.061 HeLa 3
25882519 10.1016/j.bmc.2015.03.061 Unchecked 2
25882519 10.1016/j.bmc.2015.03.061 Epidermal growth factor receptor 1
25882519 10.1016/j.bmc.2015.03.061 Vascular endothelial growth factor receptor 2 1
25882519 10.1016/j.bmc.2015.03.061 Platelet-derived growth factor receptor beta 1
25882519 10.1016/j.bmc.2015.03.061 A-431 1
25882519 10.1016/j.bmc.2015.03.061 MDA-MB-435 1
25882519 10.1016/j.bmc.2015.03.061 SK-OV-3 1

Data from ChEMBL 36 via Core Engine