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Compound Detail

CHEMBL404573

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404573
Phase Preclinical
Structure Type MOL
InChI Key YWGUGSOWZJCUIO-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
1.96
ALogP
7
HBA
2
HBD
101.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O5
MW 392.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.02

Activity Summary

IC50 4 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.77 7.77 17.0 1
LoVo
CHEMBL614721
 IC50 7.3 7.3 50.0 1
MCF7
CHEMBL387
 IC50 5.36 5.36 4330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 17.0 nM 7.77 Antitumor activity against human A549 cells after 4 hrs by MTT assay 18207748
LoVo IC50 = 50.0 nM 7.3 Antitumor activity against human LOVO cells after 4 hrs by MTT assay 18207748
MCF7 IC50 = 4330.0 nM 5.36 Antitumor activity against human MCF7 cells after 4 hrs by MTT assay 18207748

Literature References

PubMed DOI Target Context # Activities
18207748 10.1016/j.bmc.2007.10.046 A549 2
18207748 10.1016/j.bmc.2007.10.046 MCF7 1
18207748 10.1016/j.bmc.2007.10.046 LoVo 1

Data from ChEMBL 36 via Core Engine