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Compound Detail

CHEMBL572296

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572296
Phase Preclinical
Structure Type MOL
InChI Key GTZHAGKHNWMBFW-HJWRWDBZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.24
ALogP
6
HBA
1
HBD
75.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO6
MW 415.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.26

Activity Summary

IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.93 5.93 1170.0 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1170.0 nM 5.93 Cytotoxicity against human HeLa cells by MTT assay 19879758
MCF7 IC50 = 3850.0 nM 5.42 Cytotoxicity against human MCF7 cells by MTT assay 19879758

Literature References

PubMed DOI Target Context # Activities
19879758 10.1016/j.bmcl.2009.10.064 HeLa 1
19879758 10.1016/j.bmcl.2009.10.064 MCF7 1

Data from ChEMBL 36 via Core Engine