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Compound Detail

CHEMBL390708

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

Basic Information

ChEMBL ID CHEMBL390708
Phase Preclinical
Structure Type MOL
InChI Key YJUDLZHUJCFVOG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

642.6
MW (Da)
9.04
ALogP
7
HBA
2
HBD
71.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H37Cl2N5O2
MW 642.63
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 7.05 7.05 90.0 1
ADMET
CHEMBL612558
 IC50 5.27 5.205 5330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 90.0 nM 7.05 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 5330.0 nM 5.27 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 7310.0 nM 5.14 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
17107806 10.1016/j.bmc.2006.10.054 Mus musculus 1

Data from ChEMBL 36 via Core Engine