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

CHEMBL2420867

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
COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420867
Phase Preclinical
Structure Type MOL
InChI Key BJGUNGDUBFAZJF-UHFFFAOYSA-N
11
Targets
13
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
4.38
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN3O
MW 325.80
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.17

Activity Summary

IC50 12 meas. best 9.22
EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.22 9.185 0.6 2
MDA-MB-435
CHEMBL614697
 IC50 9.15 9.15 0.7 1
SK-OV-3
CHEMBL614925
 IC50 9.1 9.05 0.8 2
A-431
CHEMBL614069
 IC50 8.74 8.74 1.8 1
Unchecked
CHEMBL612545
 EC50 8.7 8.7 2.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.27 8.27 5.4 1
U-251
CHEMBL615022
 IC50 7.83 7.83 14.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.26 7.26 55.2 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.09 7.09 80.6 1
Tubulin
CHEMBL2095182
 IC50 6.03 6.03 930.0 1
Chorioallantoic membrane
CHEMBL2367390
 IC50 4.54 4.54 29100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1765 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.6 nM 9.22 Cytotoxicity against human HeLa cells assessed as reduction in cell viability by... 33647840
MDA-MB-435 IC50 = 0.7 nM 9.15 Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... 33647840
HeLa IC50 = 0.7 nM 9.15 Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc... 33647840
SK-OV-3 IC50 = 0.8 nM 9.1 Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability... 33647840
SK-OV-3 IC50 = 1.0 nM 9.0 Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re... 33647840
A-431 IC50 = 1.8 nM 8.74 Cytotoxicity against human A-431 cells assessed as reduction in cell viability b... 33647840
Unchecked EC50 = 2.0 nM 8.7 Induction of microtubule depolymerization in rat A10 cells incubated for over ni... 33647840
Epidermal growth factor receptor IC50 = 5.4 nM 8.27 Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF ... 33647840
U-251 IC50 = 14.8 nM 7.83 Cytotoxicity against human U-251 cells assessed as reduction in cell viability b... 33647840
Vascular endothelial growth factor receptor 2 IC50 = 55.2 nM 7.26 Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VE... 33647840
Platelet-derived growth factor receptor beta IC50 = 80.6 nM 7.09 Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed... 33647840
Tubulin IC50 = 930.0 nM 6.03 Inhibition of tubulin assembly (unknown origin) preincubated for 15 mins followe... 23867604
Chorioallantoic membrane IC50 = 29100.0 nM 4.54 Antiangiogenic activity in Leghorn chicken fertilized egg chorioallantoic membra... 33647840

Literature References

PubMed DOI Target Context # Activities
33647840 10.1016/j.bmc.2021.116061 Unchecked 4
23867604 10.1016/j.ejmech.2013.06.041 Tubulin 3
23867604 10.1016/j.ejmech.2013.06.041 No relevant target 2
33647840 10.1016/j.bmc.2021.116061 SK-OV-3 2
33647840 10.1016/j.bmc.2021.116061 HeLa 2
24502232 10.1021/jm4016526 Mus musculus 2
33647840 10.1016/j.bmc.2021.116061 Chorioallantoic membrane 1
23867604 10.1016/j.ejmech.2013.06.041 Liver microsomes 1
33647840 10.1016/j.bmc.2021.116061 U-251 1
33647840 10.1016/j.bmc.2021.116061 A-431 1
33647840 10.1016/j.bmc.2021.116061 MDA-MB-435 1
33647840 10.1016/j.bmc.2021.116061 Platelet-derived growth factor receptor beta 1
33647840 10.1016/j.bmc.2021.116061 Vascular endothelial growth factor receptor 2 1
33647840 10.1016/j.bmc.2021.116061 Epidermal growth factor receptor 1
26242242 10.1016/j.bmc.2015.07.016 No relevant target 1
24502232 10.1021/jm4016526 MCF7 1
23867604 10.1016/j.ejmech.2013.06.041 A549 1
23867604 10.1016/j.ejmech.2013.06.041 KB 1
23867604 10.1016/j.ejmech.2013.06.041 NON-PROTEIN TARGET 1
23867604 10.1016/j.ejmech.2013.06.041 DU-145 1

Data from ChEMBL 36 via Core Engine