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Compound Detail

CHEMBL3297900

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CCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3297900
Phase Preclinical
Structure Type MOL
InChI Key QPQFPSZHEIFSMF-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
4.40
ALogP
5
HBA
0
HBD
51.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O2
MW 311.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 8.07
EC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.07 8.07 8.5 1
Chorioallantoic membrane
CHEMBL2367390
 IC50 7.78 7.78 16.7 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.52 7.52 29.9 1
A-431
CHEMBL614069
 IC50 7.37 7.37 42.3 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.13 7.13 73.3 1
HeLa
CHEMBL399
 IC50 5.91 5.865 1240.0 2
MDA-MB-435
CHEMBL614697
 IC50 5.85 5.85 1400.0 1
SK-OV-3
CHEMBL614925
 IC50 5.8 5.635 1600.0 2
Tubulin
CHEMBL2111354
 EC50 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 8.5 nM 8.07 Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay 24890652
Chorioallantoic membrane IC50 = 16.7 nM 7.78 Antiangiogenic activity in fertile leghorn chicken egg Chorioallantoic membrane ... 24890652
Platelet-derived growth factor receptor beta IC50 = 29.9 nM 7.52 Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay 24890652
A-431 IC50 = 42.3 nM 7.37 Cytotoxicity against human A431 cells by SRB assay 24890652
Epidermal growth factor receptor IC50 = 73.3 nM 7.13 Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay 24890652
HeLa IC50 = 1240.0 nM 5.91 Antiproliferative activity against human HeLa cells 24890652
MDA-MB-435 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human MDA-MB-435 cells 24890652
HeLa IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HeLa cells expressing beta3-tubulin 24890652
SK-OV-3 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human SKOV3 cells 24890652
SK-OV-3 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human SKOV3 cells expressing MDR1/M-6-6 24890652
Tubulin EC50 = 13500.0 nM 4.87 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 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
24890652 10.1016/j.bmc.2014.04.049 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine