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Compound Detail

CHEMBL29042

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O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29042
Phase Preclinical
Structure Type MOL
InChI Key YBBSELSAFWNGFE-MDWZMJQESA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.42
ALogP
3
HBA
0
HBD
60.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO3
MW 265.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
10212121 10.1021/jm9806695 P388 2
10212121 10.1021/jm9806695 L1210 2
10212121 10.1021/jm9806695 MOLT-4 2
10212121 10.1021/jm9806695 CCRF-CEM 2
28646757 10.1016/j.ejmech.2017.06.018 HT-29 2
10212121 10.1021/jm9806695 Tumor Cell line 1

Data from ChEMBL 36 via Core Engine