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Compound Detail

CHEMBL225279

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CCc1ccc(CN(CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225279
Phase Preclinical
Structure Type MOL
InChI Key ARULGTNIBKNSHF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

722.7
MW (Da)
10.38
ALogP
8
HBA
2
HBD
84.7
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 C41H41Cl2N5O3
MW 722.72
Aromatic Rings 7
Heavy Atoms 51
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 7.0 7.0 100.0 1
COLO 205
CHEMBL614561
 IC50 5.59 5.59 2560.0 1
ADMET
CHEMBL612558
 IC50 5.48 5.38 3320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 100.0 nM 7.0 Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay 17107806
COLO 205 IC50 = 2560.0 nM 5.59 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 3320.0 nM 5.48 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 5250.0 nM 5.28 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