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Compound Detail

CHEMBL3327351

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O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327351
Phase Preclinical
Structure Type MOL
InChI Key AHPPXNKJKYVVRY-OWOJBTEDSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.53
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO6
MW 359.38
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.33

Activity Summary

IC50 10 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.89 5.89 1280.0 1
HepG2
CHEMBL395
 IC50 5.42 5.42 3840.0 1
MCF7
CHEMBL387
 IC50 5.39 5.39 4090.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.39 5.12 4070.0 4
A549
CHEMBL392
 IC50 5.36 5.36 4410.0 1
BeWo
CHEMBL614525
 IC50 5.25 5.25 5630.0 1
SiHa
CHEMBL612542
 IC50 5.17 5.17 6740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1280.0 nM 5.89 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
HepG2 IC50 = 3840.0 nM 5.42 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
NON-PROTEIN TARGET IC50 = 4070.0 nM 5.39 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
MCF7 IC50 = 4090.0 nM 5.39 Antitumor activity against human MCF7 cells assessed as inhibition of cell growt... 25160837
A549 IC50 = 4410.0 nM 5.36 Antitumor activity against human A549 cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 4600.0 nM 5.34 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837
BeWo IC50 = 5630.0 nM 5.25 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
SiHa IC50 = 6740.0 nM 5.17 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 8220.0 nM 5.08 Antitumor activity against human BGC832 cells assessed as inhibition of cell gro... 25160837
NON-PROTEIN TARGET IC50 = 21430.0 nM 4.67 Antitumor activity against human Bel7404 cells assessed as inhibition of cell gr... 25160837

Literature References

PubMed DOI Target Context # Activities
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 6
25160837 10.1016/j.bmcl.2014.08.024 HL-60 2
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1
25160837 10.1016/j.bmcl.2014.08.024 A549 1
25160837 10.1016/j.bmcl.2014.08.024 MCF7 1
25160837 10.1016/j.bmcl.2014.08.024 CCRF S-180 1

Data from ChEMBL 36 via Core Engine