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Compound Detail

CHEMBL116776

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COc1cc(/C=C\c2ccc(N)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116776
Phase Preclinical
Structure Type MOL
InChI Key LGVZJSLFOMGJOS-ARJAWSKDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
3.46
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO2
MW 255.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.09

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.6 5.6 2500.0 1
Caco-2
CHEMBL614058
 IC50 5.58 5.58 2610.0 1
HT-29
CHEMBL384
 IC50 5.44 5.44 3630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2500.0 nM 5.6 In vitro inhibitory concentration against proliferation of HL60 cells 12877593
Caco-2 IC50 = 2610.0 nM 5.58 Cytotoxicity against human Caco-2 cells after 3 days by [3H]thymidine incorporat... 20627379
HT-29 IC50 = 3630.0 nM 5.44 Cytotoxicity against human HT-29 cells after 3 days by [3H]thymidine incorporati... 20627379

Literature References

PubMed DOI Target Context # Activities
20627379 10.1016/j.ejmech.2010.05.019 HT-29 9
12877593 10.1021/jm030785u HL-60 2
20627379 10.1016/j.ejmech.2010.05.019 Caco-2 1
20627379 10.1016/j.ejmech.2010.05.019 Mus musculus 1
20627379 10.1016/j.ejmech.2010.05.019 Serum 1

Data from ChEMBL 36 via Core Engine