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Compound Detail

CHEMBL267776

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CCCCCCN(CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267776
Phase Preclinical
Structure Type MOL
InChI Key UEQPICKVPRUXTO-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

698.7
MW (Da)
10.60
ALogP
7
HBA
2
HBD
71.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H45Cl2N5O2
MW 698.74
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -0.52

Activity Summary

IC50 4 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 7.05 7.05 90.0 1
COLO 205
CHEMBL614561
 IC50 6.05 6.05 890.0 1
ADMET
CHEMBL612558
 IC50 5.21 5.185 6140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 90.0 nM 7.05 Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay 17107806
COLO 205 IC50 = 890.0 nM 6.05 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 6140.0 nM 5.21 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 6950.0 nM 5.16 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