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Compound Detail

CHEMBL358471

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C)c(F)cc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358471
Phase Preclinical
Structure Type MOL
InChI Key WHJKBELOHNDFGG-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.92
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.50
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 C22H19FN2O4
MW 394.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.48

Activity Summary

IC50 4 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 11.0 11.0 0.0 1
K562
CHEMBL385
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.01 nM 11.0 Antiproliferative activity measured against MCF-7-mdr cells. 9876111
K562 IC50 = 14.0 nM 7.85 Antiproliferative activity measured against K562adr leukemia cells. 9876111

Literature References

PubMed DOI Target Context # Activities
9876111 10.1021/jm980400l HT-29 3
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