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Compound Detail

CHEMBL4076503

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O=C1C=CC[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076503
Phase Preclinical
Structure Type MOL
InChI Key UANUUUGGDKRWDE-UVMWJGKXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
2.48
ALogP
4
HBA
0
HBD
69.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11NO4
MW 245.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.36

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 5.17 5.17 6700.0 1
A549
CHEMBL392
 IC50 4.81 4.81 15400.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 28800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 6700.0 nM 5.17 Antiproliferative activity against human HBL100 cells after 48 hrs by CellTiter-... 28214230
A549 IC50 = 15400.0 nM 4.81 Antiproliferative activity against human A549 cells after 48 hrs by CellTiter-Gl... 28214230
MCF7 IC50 = 28800.0 nM 4.54 Antiproliferative activity against human MCF7 cells after 48 hrs by CellTiter-Gl... 28214230

Literature References

PubMed DOI Target Context # Activities
28214230 10.1016/j.bmc.2017.02.004 Unchecked 5
28214230 10.1016/j.bmc.2017.02.004 A549 1
28214230 10.1016/j.bmc.2017.02.004 MCF7 1
28214230 10.1016/j.bmc.2017.02.004 HBL-100 1
28214230 10.1016/j.bmc.2017.02.004 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine