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Compound Detail

CHEMBL594988

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COc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594988
Phase Preclinical
Structure Type MOL
InChI Key RMHCHBQTLSETCU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.22
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.57
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 C17H19NO6
MW 333.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.5 7.5 32.0 1
HL-60
CHEMBL383
 IC50 5.58 5.58 2600.0 1
HT-29
CHEMBL384
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 32.0 nM 7.5 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19647439
HL-60 IC50 = 2600.0 nM 5.58 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 19647439
HT-29 IC50 = 2900.0 nM 5.54 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 19647439

Literature References

PubMed DOI Target Context # Activities
19647439 10.1016/j.bmc.2009.07.012 HT-29 1
19647439 10.1016/j.bmc.2009.07.012 HeLa 1
19647439 10.1016/j.bmc.2009.07.012 A549 1
19647439 10.1016/j.bmc.2009.07.012 HL-60 1
19647439 10.1016/j.bmc.2009.07.012 Unchecked 1

Data from ChEMBL 36 via Core Engine