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Compound Detail

CHEMBL467780

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COc1ccc(/C(F)=C(/F)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467780
Phase Preclinical
Structure Type MOL
InChI Key DLUAMADIJPMGGQ-MSUUIHNZSA-N

Known Names

ST-2998
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names

Molecular Properties

381.3
MW (Da)
4.39
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F2NO6
MW 381.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

IC50 4 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.93 5.93 1166.0 1
HT-29
CHEMBL384
 IC50 5.88 5.88 1307.0 1
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 1166.0 nM 5.93 Cytotoxic activity against human NCI-H460 cells after 72 hrs by sulforhodamine B... 18396857
HT-29 IC50 = 1307.0 nM 5.88 Cytotoxic activity against human HT29 cells after 72 hrs by sulforhodamine B tes... 18396857
Unchecked IC50 = 8200.0 nM 5.09 Inhibition of tubulin aggregation 18396857

Literature References

PubMed DOI Target Context # Activities
18396857 10.1021/jm701362m NON-PROTEIN TARGET 1
18396857 10.1021/jm701362m Unchecked 1
18396857 10.1021/jm701362m NCI-H460 1
18396857 10.1021/jm701362m HT-29 1

Data from ChEMBL 36 via Core Engine