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Compound Detail

CHEMBL401635

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401635
Phase Preclinical
Structure Type MOL
InChI Key SVKMSKKYVYIBML-MHDJOFBISA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
5.52
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31N3O4
MW 521.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness 0.22

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.7 8.7 2.0 1
LoVo
CHEMBL614721
 IC50 7.68 7.68 21.0 1
MCF7
CHEMBL387
 IC50 6.07 6.07 853.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2.0 nM 8.7 Antitumor activity against human A549 cells after 4 hrs by MTT assay 18207748
LoVo IC50 = 21.0 nM 7.68 Antitumor activity against human LOVO cells after 4 hrs by MTT assay 18207748
MCF7 IC50 = 853.0 nM 6.07 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