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Compound Detail

CHEMBL390710

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3ccccc3OC)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390710
Phase Preclinical
Structure Type MOL
InChI Key VNRGMEBIOCGEBR-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 -0.69

Activity Summary

IC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.15 6.09 710.0 2
COLO 205
CHEMBL614561
 IC50 5.44 5.44 3610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 710.0 nM 6.15 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 930.0 nM 6.03 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
COLO 205 IC50 = 3610.0 nM 5.44 Cytotoxicity against human COLO205 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