Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3297899

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3297899
Phase Preclinical
Structure Type MOL
InChI Key HFGGBALVQWJPIV-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
4.01
ALogP
5
HBA
0
HBD
51.4
PSA (Ų)
0.73
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 C17H19N3O2
MW 297.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 7.97
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.97 7.97 10.6 1
Chorioallantoic membrane
CHEMBL2367390
 IC50 7.72 7.72 19.2 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.57 7.57 27.1 1
A-431
CHEMBL614069
 IC50 7.3 7.3 50.1 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.15 7.15 70.7 1
MDA-MB-435
CHEMBL614697
 IC50 6.87 6.87 136.6 1
HeLa
CHEMBL399
 IC50 6.78 6.735 167.1 2
SK-OV-3
CHEMBL614925
 IC50 6.64 6.605 228.2 2
Tubulin
CHEMBL2111354
 EC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 10.6 nM 7.97 Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay 24890652
Chorioallantoic membrane IC50 = 19.2 nM 7.72 Antiangiogenic activity in fertile leghorn chicken egg Chorioallantoic membrane ... 24890652
Platelet-derived growth factor receptor beta IC50 = 27.1 nM 7.57 Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay 24890652
A-431 IC50 = 50.1 nM 7.3 Cytotoxicity against human A431 cells by SRB assay 24890652
Epidermal growth factor receptor IC50 = 70.7 nM 7.15 Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay 24890652
MDA-MB-435 IC50 = 136.6 nM 6.87 Antiproliferative activity against human MDA-MB-435 cells 24890652
HeLa IC50 = 167.1 nM 6.78 Antiproliferative activity against human HeLa cells 24890652
HeLa IC50 = 205.6 nM 6.69 Antiproliferative activity against human HeLa cells expressing beta3-tubulin 24890652
SK-OV-3 IC50 = 228.2 nM 6.64 Antiproliferative activity against human SKOV3 cells 24890652
SK-OV-3 IC50 = 270.0 nM 6.57 Antiproliferative activity against human SKOV3 cells expressing MDR1/M-6-6 24890652
Tubulin EC50 = 1100.0 nM 5.96 Induction of pig brain tubulin depolymerization by spectrophotometric analysis 24890652

Literature References

PubMed DOI Target Context # Activities
24890652 10.1016/j.bmc.2014.04.049 HeLa 3
24890652 10.1016/j.bmc.2014.04.049 SK-OV-3 3
24890652 10.1016/j.bmc.2014.04.049 Tubulin 1
24890652 10.1016/j.bmc.2014.04.049 MDA-MB-435 1
24890652 10.1016/j.bmc.2014.04.049 Vascular endothelial growth factor receptor 2 1
24890652 10.1016/j.bmc.2014.04.049 Chorioallantoic membrane 1
24890652 10.1016/j.bmc.2014.04.049 Platelet-derived growth factor receptor beta 1
24890652 10.1016/j.bmc.2014.04.049 A-431 1
24890652 10.1016/j.bmc.2014.04.049 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine