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Compound Detail

CHEMBL227616

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3ccco3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227616
Phase Preclinical
Structure Type MOL
InChI Key BARXRECUYGLVIR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

694.7
MW (Da)
9.81
ALogP
8
HBA
2
HBD
84.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H37Cl2N5O3
MW 694.66
Aromatic Rings 7
Heavy Atoms 49
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.62 6.62 240.0 1
ADMET
CHEMBL612558
 IC50 6.21 6.145 610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 240.0 nM 6.62 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 610.0 nM 6.21 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 840.0 nM 6.08 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