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Compound Detail

CHEMBL271875

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(C)cc1c2C[n+]1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271875
Phase Preclinical
Structure Type MOL
InChI Key GTMVWALDRVMGRA-UHFFFAOYSA-M
Parent Compound CHEMBL1182900
Active Moiety CHEMBL1182900
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

503.0
MW (Da)
3.77
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25Cl2N3O4
MW 538.43
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.15 8.15 7.0 1
LoVo
CHEMBL614721
 IC50 5.15 5.15 7080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7.0 nM 8.15 Antitumor activity against human A549 cells after 4 hrs by MTT assay 18207748
LoVo IC50 = 7080.0 nM 5.15 Antitumor activity against human LOVO cells after 4 hrs by MTT assay 18207748

Literature References

PubMed DOI Target Context # Activities
18207748 10.1016/j.bmc.2007.10.046 NON-PROTEIN TARGET 3
18207748 10.1016/j.bmc.2007.10.046 A549 2
18207748 10.1016/j.bmc.2007.10.046 Mus musculus 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