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Compound Detail

CHEMBL3415864

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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415864
Phase Preclinical
Structure Type MOL
InChI Key QWYMFVDBTGRUMR-CSKARUKUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
4.42
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.24
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 C21H21NO6
MW 383.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.86

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.82 4.82 15000.0 1
HepG2
CHEMBL395
 IC50 4.78 4.78 16600.0 1
HeLa
CHEMBL399
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 15000.0 nM 4.82 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304
HeLa IC50 = 16500.0 nM 4.78 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
HepG2 IC50 = 16600.0 nM 4.78 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304

Literature References

PubMed DOI Target Context # Activities
25629304 10.1021/jm5016507 HeLa 1
25629304 10.1021/jm5016507 A549 1
25629304 10.1021/jm5016507 HepG2 1

Data from ChEMBL 36 via Core Engine