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Compound Detail

CHEMBL3297898

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

Basic Information

ChEMBL ID CHEMBL3297898
Phase Preclinical
Structure Type MOL
InChI Key KVMLMFRXRZLEGU-UHFFFAOYSA-N
13
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.62
ALogP
5
HBA
0
HBD
51.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O2
MW 283.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.86

Activity Summary

IC50 25 meas. best 8.41
EC50 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chorioallantoic membrane
CHEMBL2367390
 IC50 8.41 8.41 3.9 1
MDA-MB-435
CHEMBL614697
 IC50 7.77 7.77 17.1 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.72 7.72 19.1 3
A-431
CHEMBL614069
 IC50 7.68 7.68 20.8 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.64 7.64 22.8 2
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 7.64 7.64 22.8 1
HeLa
CHEMBL399
 IC50 7.57 7.525 27.2 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.43 6.68 36.7 3
SK-OV-3
CHEMBL614925
 IC50 7.43 7.315 36.7 2
Epidermal growth factor receptor
CHEMBL203
 IC50 7.17 7.17 68.2 3
Tubulin
CHEMBL2111354
 EC50 6.99 6.99 103.0 1
Unchecked
CHEMBL612545
 EC50 6.99 6.99 103.0 1
Tubulin
CHEMBL2111354
 IC50 5.72 5.72 1900.0 1
Tubulin
CHEMBL2094134
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chorioallantoic membrane IC50 = 3.9 nM 8.41 Antiangiogenic activity in fertile leghorn chicken egg Chorioallantoic membrane ... 24890652
MDA-MB-435 IC50 = 17.1 nM 7.77 Antiproliferative activity against human MDA-MB-435 cells 24890652
MDA-MB-435 IC50 = 17.1 nM 7.77 Antiproliferative activity against human MDA-MB-435 cells after 48 hrs by sulfor... 25882519
Vascular endothelial growth factor receptor 2 IC50 = 19.1 nM 7.72 Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay 24890652
Vascular endothelial growth factor receptor 2 IC50 = 19.1 nM 7.72 Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before V... 25882519
Vascular endothelial growth factor receptor 2 IC50 = 19.1 nM 7.72 RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were eval... -
A-431 IC50 = 20.8 nM 7.68 Cytotoxicity against human A431 cells by SRB assay 24890652
A-431 IC50 = 20.8 nM 7.68 Antiproliferative activity against human A431 cells after 48 hrs by sulforhodami... 25882519
Platelet-derived growth factor receptor beta IC50 = 22.8 nM 7.64 Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay 24890652
Platelet-derived growth factor receptor beta IC50 = 22.8 nM 7.64 Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min befo... 25882519
Platelet-derived growth factor receptor alpha IC50 = 22.8 nM 7.64 RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were eval... -
HeLa IC50 = 27.2 nM 7.57 Antiproliferative activity against human HeLa cells expressing beta3-tubulin 24890652
HeLa IC50 = 27.2 nM 7.57 Antiproliferative activity against human HeLa cells overexpressing wild type bet... 25882519
HeLa IC50 = 33.1 nM 7.48 Antiproliferative activity against human HeLa cells after 48 hrs by sulforhodami... 25882519
HeLa IC50 = 33.1 nM 7.48 Antiproliferative activity against human HeLa cells 24890652
SK-OV-3 IC50 = 36.7 nM 7.43 Antiproliferative activity against human SKOV3 cells 24890652
NON-PROTEIN TARGET IC50 = 36.7 nM 7.43 Antiproliferative activity against human SKOV3 cells overexpressing wild type be... 25882519
SK-OV-3 IC50 = 63.3 nM 7.2 Antiproliferative activity against human SKOV3 cells expressing MDR1/M-6-6 24890652
NON-PROTEIN TARGET IC50 = 63.3 nM 7.2 Antiproliferative activity against human SKOV3-MDR1-M6/6 cells overexpressing wi... 25882519
Epidermal growth factor receptor IC50 = 68.2 nM 7.17 Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay 24890652

Literature References

PubMed DOI Target Context # Activities
25882519 10.1016/j.bmc.2015.03.061 NON-PROTEIN TARGET 24
24890652 10.1016/j.bmc.2014.04.049 NON-PROTEIN TARGET 15
24890652 10.1016/j.bmc.2014.04.049 HeLa 7
24890652 10.1016/j.bmc.2014.04.049 Tubulin 5
24890652 10.1016/j.bmc.2014.04.049 SK-OV-3 4
25882519 10.1016/j.bmc.2015.03.061 HeLa 3
25882519 10.1016/j.bmc.2015.03.061 Tubulin 3
25882519 10.1016/j.bmc.2015.03.061 MDA-MB-435 2
25882519 10.1016/j.bmc.2015.03.061 Unchecked 2
25882519 10.1016/j.bmc.2015.03.061 SK-OV-3 2
24890652 10.1016/j.bmc.2014.04.049 CAKI-1 1
24890652 10.1016/j.bmc.2014.04.049 CCRF-CEM 1
24890652 10.1016/j.bmc.2014.04.049 M14 1
24890652 10.1016/j.bmc.2014.04.049 COLO 205 1
24890652 10.1016/j.bmc.2014.04.049 A498 1
24890652 10.1016/j.bmc.2014.04.049 HL-60(TB) 1
25882519 10.1016/j.bmc.2015.03.061 CAKI-1 1
24890652 10.1016/j.bmc.2014.04.049 K562 1
24890652 10.1016/j.bmc.2014.04.049 Platelet-derived growth factor receptor beta 1
24890652 10.1016/j.bmc.2014.04.049 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine