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Compound Detail

CHEMBL256283

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COc1cc(N)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]

Basic Information

ChEMBL ID CHEMBL256283
Phase Preclinical
Structure Type MOL
InChI Key FSCKTUVAGKDDRN-WAYWQWQTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.38
ALogP
7
HBA
1
HBD
106.1
PSA (Ų)
0.35
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 C18H20N2O6
MW 360.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.51 4.51 31000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
IC50 4.42 4.42 37700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31000.0 nM 4.51 Inhibition of calf tubulin polymerization 18303849
NON-PROTEIN TARGET IC50 = 37700.0 nM 4.42 Cytotoxicity against mouse MHEC5-T cells after 1 hr by MTT assay 18303849

Literature References

PubMed DOI Target Context # Activities
18303849 10.1021/np070377j Mus musculus 2
18303849 10.1021/np070377j NON-PROTEIN TARGET 2
18303849 10.1021/np070377j Unchecked 1
18303849 10.1021/np070377j BXPC-3 1
18303849 10.1021/np070377j MCF7 1
18303849 10.1021/np070377j SF-268 1
18303849 10.1021/np070377j NCI-H460 1
18303849 10.1021/np070377j KM-20L2 1
18303849 10.1021/np070377j DU-145 1

Data from ChEMBL 36 via Core Engine