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Compound Detail

CHEMBL404149

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404149
Phase Preclinical
Structure Type MOL
InChI Key LWSFEDUHACKAQN-XAZZYMPDSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.84
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27N3O4
MW 493.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.25

Activity Summary

IC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 9.22 9.22 0.6 1
LoVo
CHEMBL614721
 IC50 8.15 8.15 7.0 1
MCF7
CHEMBL387
 IC50 6.25 6.25 559.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 0.6 nM 9.22 Antitumor activity against human A549 cells after 4 hrs by MTT assay 18207748
LoVo IC50 = 7.0 nM 8.15 Antitumor activity against human LOVO cells after 4 hrs by MTT assay 18207748
MCF7 IC50 = 559.0 nM 6.25 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 LoVo 1
18207748 10.1016/j.bmc.2007.10.046 MCF7 1

Data from ChEMBL 36 via Core Engine