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Compound Detail

CHEMBL397027

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O=C(/C=C/c1ccccn1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397027
Phase Preclinical
Structure Type MOL
InChI Key RKZYMHSZANCMPI-CMDGGOBGSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
2.68
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11NO2
MW 225.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.42

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.17 5.17 6700.0 1
ADMET
CHEMBL612558
 IC50 5.1 5.1 7900.0 1
TK-10
CHEMBL614056
 IC50 4.91 4.91 12200.0 1
HT-29
CHEMBL384
 IC50 4.86 4.86 13800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6700.0 nM 5.17 Growth inhibition of MCF7 cells by sulforhodamine assay 17383189
ADMET IC50 = 7900.0 nM 5.1 Growth inhibition of HK2 cells by sulforhodamine assay 17383189
TK-10 IC50 = 12200.0 nM 4.91 Growth inhibition of TK10 cells by sulforhodamine assay 17383189
HT-29 IC50 = 13800.0 nM 4.86 Growth inhibition of HT29 cells by sulforhodamine assay 17383189

Literature References

PubMed DOI Target Context # Activities
20639112 10.1016/j.bmc.2010.05.033 ADMET 5
20639112 10.1016/j.bmc.2010.05.033 Rattus norvegicus 4
17383189 10.1016/j.bmc.2007.03.031 TK-10 2
17383189 10.1016/j.bmc.2007.03.031 MCF7 2
17383189 10.1016/j.bmc.2007.03.031 HT-29 2
17383189 10.1016/j.bmc.2007.03.031 ADMET 1
20639112 10.1016/j.bmc.2010.05.033 Quinone oxidoreductase 1
20639112 10.1016/j.bmc.2010.05.033 HT-29 1
20639112 10.1016/j.bmc.2010.05.033 MCF7 1
20639112 10.1016/j.bmc.2010.05.033 TK-10 1
25782744 10.1016/j.bmcl.2015.02.060 Tyrosinase 1
- 10.1039/C6MD00456C HK-2 1

Data from ChEMBL 36 via Core Engine