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Compound Detail

CHEMBL496546

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COc1cc(/C(=N/OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496546
Phase Preclinical
Structure Type MOL
InChI Key NXLTUMXRUVBGSK-XTQSDGFTSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.18
ALogP
6
HBA
0
HBD
66.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO5
MW 379.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.0 9.0 1.0 2
HT-29
CHEMBL384
 IC50 6.0 6.0 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1.0 nM 9.0 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 18790642
HeLa IC50 = 1.0 nM 9.0 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 18790642
HT-29 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 18790642
HT-29 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 18790642

Literature References

PubMed DOI Target Context # Activities
18790642 10.1016/j.bmc.2008.08.040 Unchecked 2
18790642 10.1016/j.bmc.2008.08.040 HeLa 2
18790642 10.1016/j.bmc.2008.08.040 HT-29 2

Data from ChEMBL 36 via Core Engine