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Compound Detail

CHEMBL3297999

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COc1ccc(N(c2nc(C)nc3oc(C)cc23)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3297999
Phase Preclinical
Structure Type MOL
InChI Key XCQKFUQOEIHSBV-UHFFFAOYSA-N
8
Targets
10
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 311.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.76

Activity Summary

IC50 10 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.81 7.81 15.6 1
Chorioallantoic membrane
CHEMBL2367390
 IC50 7.72 7.72 18.9 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.64 7.64 23.1 1
A-431
CHEMBL614069
 IC50 7.3 7.3 50.2 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.07 7.07 84.4 1
HeLa
CHEMBL399
 IC50 5.54 5.465 2900.0 2
MDA-MB-435
CHEMBL614697
 IC50 5.52 5.52 3000.0 1
SK-OV-3
CHEMBL614925
 IC50 5.42 5.275 3800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 15.6 nM 7.81 Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay 24890652
Chorioallantoic membrane IC50 = 18.9 nM 7.72 Antiangiogenic activity in fertile leghorn chicken egg Chorioallantoic membrane ... 24890652
Platelet-derived growth factor receptor beta IC50 = 23.1 nM 7.64 Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay 24890652
A-431 IC50 = 50.2 nM 7.3 Cytotoxicity against human A431 cells by SRB assay 24890652
Epidermal growth factor receptor IC50 = 84.4 nM 7.07 Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay 24890652
HeLa IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HeLa cells 24890652
MDA-MB-435 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human MDA-MB-435 cells 24890652
SK-OV-3 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human SKOV3 cells 24890652
HeLa IC50 = 4070.0 nM 5.39 Antiproliferative activity against human HeLa cells expressing beta3-tubulin 24890652
SK-OV-3 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human SKOV3 cells expressing MDR1/M-6-6 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 Chorioallantoic membrane 1
24890652 10.1016/j.bmc.2014.04.049 Vascular endothelial growth factor receptor 2 1
24890652 10.1016/j.bmc.2014.04.049 Platelet-derived growth factor receptor beta 1
24890652 10.1016/j.bmc.2014.04.049 Epidermal growth factor receptor 1
24890652 10.1016/j.bmc.2014.04.049 A-431 1
24890652 10.1016/j.bmc.2014.04.049 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine