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Compound Detail

CHEMBL345998

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345998
Phase Preclinical
Structure Type MOL
InChI Key MWDHYRWFFNTLOV-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.20
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O6
MW 406.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.88

Activity Summary

IC50 4 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.26 9.26 0.6 1
A-427
CHEMBL614515
 IC50 9.21 9.21 0.6 2
K562
CHEMBL385
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.55 nM 9.26 Antiproliferative activity measured against MCF-7-mdr cells. 9876111
A-427 IC50 = 0.62 nM 9.21 Antiproliferative activity measured against A427 human lung carcinoma 9876111
A-427 IC50 = 0.62 nM 9.21 Cytotoxicity against human A427 cells by WST assay 23578545
K562 IC50 = 37.0 nM 7.43 Antiproliferative activity measured against K562adr leukemia cells. 9876111

Literature References

PubMed DOI Target Context # Activities
9876111 10.1021/jm980400l DNA topoisomerase 1 1
9876111 10.1021/jm980400l A-427 1
9876111 10.1021/jm980400l PC-3 1
9876111 10.1021/jm980400l K562 1
9876111 10.1021/jm980400l MCF7 1
23578545 10.1016/j.ejmech.2013.01.058 A-427 1

Data from ChEMBL 36 via Core Engine