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Compound Detail

CHEMBL505806

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O=C(/C=C/c1ccc(/C=N/OCc2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505806
Phase Preclinical
Structure Type MOL
InChI Key DHSYUAULSBHRPH-RJXLRZCOSA-N

Known Names

ST-2840
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

296.3
MW (Da)
2.76
ALogP
4
HBA
2
HBD
70.9
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 C17H16N2O3
MW 296.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.21 6.21 620.0 1
NCI-H460
CHEMBL396
 IC50 5.8 5.8 1600.0 1
HCT-116
CHEMBL394
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 620.0 nM 6.21 Cytotoxicity against human NB4 cells after 48 hrs by SRB assay 19285395
NCI-H460 IC50 = 1600.0 nM 5.8 Cytotoxicity against human NCI-H460 cells after 48 hrs by SRB assay 19285395
HCT-116 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 19285395

Literature References

PubMed DOI Target Context # Activities
19285395 10.1016/j.bmcl.2009.02.029 NB-4 1
19285395 10.1016/j.bmcl.2009.02.029 NCI-H460 1
19285395 10.1016/j.bmcl.2009.02.029 HCT-116 1

Data from ChEMBL 36 via Core Engine