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Compound Detail

CHEMBL484924

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

Basic Information

ChEMBL ID CHEMBL484924
Phase Preclinical
Structure Type MOL
InChI Key GQZIEMUBGKNYOS-ACLLVWJRSA-N

Known Names

ST-2984
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

246.3
MW (Da)
1.74
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.20
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 C13H14N2O3
MW 246.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.35

Activity Summary

IC50 3 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 5.85 5.85 1400.0 1
NCI-H460
CHEMBL396
 IC50 5.5 5.5 3200.0 1
HCT-116
CHEMBL394
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 1400.0 nM 5.85 Cytotoxicity against human NB4 cells after 48 hrs by SRB assay 19285395
NCI-H460 IC50 = 3200.0 nM 5.5 Cytotoxicity against human NCI-H460 cells after 48 hrs by SRB assay 19285395
HCT-116 IC50 = 3500.0 nM 5.46 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