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

CHEMBL415383

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
COc1cccc(CN(CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415383
Phase Preclinical
Structure Type MOL
InChI Key HFDVRDSHSGEDIP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

734.7
MW (Da)
10.23
ALogP
8
HBA
2
HBD
80.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H41Cl2N5O3
MW 734.73
Aromatic Rings 7
Heavy Atoms 52
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.46 6.46 350.0 1
ADMET
CHEMBL612558
 IC50 6.38 6.275 420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 350.0 nM 6.46 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 420.0 nM 6.38 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 680.0 nM 6.17 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806

Literature References

PubMed DOI Target Context # Activities
17107806 10.1016/j.bmc.2006.10.054 ADMET 2
17107806 10.1016/j.bmc.2006.10.054 COLO 205 1
17107806 10.1016/j.bmc.2006.10.054 MOLT-4 1
17107806 10.1016/j.bmc.2006.10.054 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine