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Compound Detail

CHEMBL267133

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COc1cccc(CN(CCCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267133
Phase Preclinical
Structure Type MOL
InChI Key YUVWHWFHAJXVBY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

748.8
MW (Da)
10.62
ALogP
8
HBA
2
HBD
80.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H43Cl2N5O3
MW 748.76
Aromatic Rings 7
Heavy Atoms 53
NP-Likeness -0.75

Activity Summary

IC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.6 6.6 250.0 1
MOLT-4
CHEMBL614177
 IC50 6.15 6.15 710.0 1
ADMET
CHEMBL612558
 IC50 5.89 5.57 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 250.0 nM 6.6 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
MOLT-4 IC50 = 710.0 nM 6.15 Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 1300.0 nM 5.89 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 5660.0 nM 5.25 Cytotoxicity against human HA22T 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