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Compound Detail

CHEMBL225547

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

Basic Information

ChEMBL ID CHEMBL225547
Phase Preclinical
Structure Type MOL
InChI Key KWSVRSPRLDAQNC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

688.7
MW (Da)
7.37
ALogP
9
HBA
4
HBD
112.0
PSA (Ų)
0.06
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 C37H39Cl2N5O4
MW 688.66
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.52

Activity Summary

IC50 3 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.89 6.89 130.0 1
ADMET
CHEMBL612558
 IC50 5.89 5.825 1290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 130.0 nM 6.89 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 1290.0 nM 5.89 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 1720.0 nM 5.76 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