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Compound Detail

CHEMBL390711

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3cc(OC)c(OC)c(OC)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390711
Phase Preclinical
Structure Type MOL
InChI Key ZIMFZPMPXWYKIU-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

794.8
MW (Da)
10.25
ALogP
10
HBA
2
HBD
99.2
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 C44H45Cl2N5O5
MW 794.78
Aromatic Rings 7
Heavy Atoms 56
NP-Likeness -0.55

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 7.22 7.22 60.0 1
ADMET
CHEMBL612558
 IC50 5.36 5.33 4420.0 2
COLO 205
CHEMBL614561
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 60.0 nM 7.22 Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 4420.0 nM 5.36 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
COLO 205 IC50 = 4500.0 nM 5.35 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 5040.0 nM 5.3 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