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Compound Detail

CHEMBL306796

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CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306796
Phase Preclinical
Structure Type MOL
InChI Key VJSCOIPYUQHYDB-OAQYLSRUSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.61
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.51
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 C21H17FN2O4
MW 380.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.54

Activity Summary

IC50 5 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 8.35 8.35 4.5 2
A549
CHEMBL392
 IC50 7.66 7.66 22.0 2
HT-29
CHEMBL384
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 4.5 nM 8.35 Cytotoxicity against T24 tumor cell line determined by WST-1 assay 10841808
T-24 IC50 = 4.5 nM 8.35 Cytotoxicity against human chemo-resistant T24 cells by WST assay 23578545
A549 IC50 = 22.0 nM 7.66 Cytotoxicity against A549 tumor cell line determined by WST-1 assay 10841808
A549 IC50 = 22.0 nM 7.66 Cytotoxicity against human A549 cells by WST assay 23578545
HT-29 IC50 = 27.0 nM 7.57 Cytotoxicity against HT-29 tumor cell line determined by WST-1 assay 10841808

Literature References

PubMed DOI Target Context # Activities
10841808 10.1021/jm000129j DNA topoisomerase 1 1
10841808 10.1021/jm000129j HT-29 1
10841808 10.1021/jm000129j A549 1
10841808 10.1021/jm000129j T-24 1
23578545 10.1016/j.ejmech.2013.01.058 A549 1
23578545 10.1016/j.ejmech.2013.01.058 T-24 1

Data from ChEMBL 36 via Core Engine