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Compound Detail

CHEMBL207367

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COc1cc(/C=C\c2ccc([N+](=O)[O-])cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207367
Phase Preclinical
Structure Type MOL
InChI Key ZOKYIFYCPTXDCW-ARJAWSKDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.78
ALogP
4
HBA
0
HBD
61.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO4
MW 285.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.45

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.0 5.0 10000.0 1
HT-29
CHEMBL384
 IC50 5.0 5.0 10100.0 1
Caco-2
CHEMBL614058
 IC50 4.73 4.73 18430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HL60 cells 16580204
HT-29 IC50 = 10100.0 nM 5.0 Cytotoxicity against human HT-29 cells after 3 days by [3H]thymidine incorporati... 20627379
Caco-2 IC50 = 18430.0 nM 4.73 Cytotoxicity against human Caco-2 cells after 3 days by [3H]thymidine incorporat... 20627379

Literature References

PubMed DOI Target Context # Activities
16580204 10.1016/j.bmcl.2006.03.028 HL-60 2
20627379 10.1016/j.ejmech.2010.05.019 HT-29 1
20627379 10.1016/j.ejmech.2010.05.019 Caco-2 1

Data from ChEMBL 36 via Core Engine