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

CHEMBL414531

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
COc1cc(-n2cnnc2-c2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414531
Phase Preclinical
Structure Type MOL
InChI Key FOOPCPSLXNMVBQ-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.45
ALogP
7
HBA
0
HBD
63.3
PSA (Ų)
0.54
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 C20H20N4O3
MW 364.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.82 7.655 15.0 2
HeLa
CHEMBL399
 IC50 7.75 7.75 18.0 1
HCT-116
CHEMBL394
 IC50 7.61 7.61 24.3 1
Tubulin
CHEMBL2095182
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 15.0 nM 7.82 Cytotoxicity against KB-3-1 cell line 17249649
HeLa IC50 = 18.0 nM 7.75 Cytotoxicity against HeLa cell line 17249649
HCT-116 IC50 = 24.3 nM 7.61 Cytotoxicity against HCT116 cell line 17249649
ADMET IC50 = 32.1 nM 7.49 Cytotoxicity against P-glycoprotein-overexpressing KB-V1 cell line 17249649
Tubulin IC50 = 5600.0 nM 5.25 Inhibition of tubulin polymerization 17249649

Literature References

PubMed DOI Target Context # Activities
17249649 10.1021/jm061142s ADMET 2
17249649 10.1021/jm061142s ZR-75-1 1
17249649 10.1021/jm061142s HCT-116 1
17249649 10.1021/jm061142s HeLa 1
17249649 10.1021/jm061142s Tubulin 1

Data from ChEMBL 36 via Core Engine