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Compound Detail

CHEMBL608993

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

Basic Information

ChEMBL ID CHEMBL608993
Phase Preclinical
Structure Type MOL
InChI Key GDQRTWGGNWJXQA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
2.86
ALogP
7
HBA
0
HBD
97.1
PSA (Ų)
0.43
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 C17H17NO7
MW 347.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.52

Activity Summary

IC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.75 5.75 1800.0 1
HeLa
CHEMBL399
 IC50 5.6 5.6 2500.0 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
HL-60 IC50 = 1800.0 nM 5.75 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 19647439
HeLa IC50 = 2500.0 nM 5.6 Cytotoxicity against human HeLa 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