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Compound Detail

CHEMBL306280

DIFLOMOTECAN
🧪 Phase II
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🧪 Phase II
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306280
Name DIFLOMOTECAN
Phase Phase II
Structure Type MOL
InChI Key LFQCJSBXBZRMTN-OAQYLSRUSA-N

Known Names

Diflomotecan
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
1
Known Names
1
Indications
1
Mechanisms

Molecular Properties

398.4
MW (Da)
2.75
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tecan

Extended Properties

Molecular Formula C21H16F2N2O4
MW 398.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.57

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
DNA topoisomerase I inhibitor INHIBITOR DNA topoisomerase 1 ✓ ✓

Indications

Small Cell Lung Carcinoma

Activity Summary

IC50 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 9.4 9.4 0.4 2
A549
CHEMBL392
 IC50 8.47 8.47 3.4 2
HT-29
CHEMBL384
 IC50 8.08 8.08 8.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 0.4 nM 9.4 Cytotoxicity against T24 tumor cell line determined by WST-1 assay 10841808
T-24 IC50 = 0.4 nM 9.4 Cytotoxicity against human chemo-resistant T24 cells by WST assay 23578545
A549 IC50 = 3.4 nM 8.47 Cytotoxicity against A549 tumor cell line determined by WST-1 assay 10841808
A549 IC50 = 3.4 nM 8.47 Cytotoxicity against human A549 cells by WST assay 23578545
HT-29 IC50 = 8.4 nM 8.08 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