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Compound Detail

CHEMBL319781

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COc1cc2c(cc1OC)[C@@H](Nc1ccc(F)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319781
Phase Preclinical
Structure Type MOL
InChI Key CSADSJIFHRWKJO-QNMIOERPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
4.65
ALogP
8
HBA
2
HBD
95.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28FNO7
MW 509.53
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.87

Activity Summary

IC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 6.78 6.78 166.0 1
ADMET
CHEMBL612558
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 166.0 nM 6.78 Cytotoxicity against H9 cell line -
ADMET IC50 = 780.0 nM 6.11 Concentration required for 50% reduction in KB cell number after 3-day incubatio... 1312601

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10108-1 H9 2
- 10.1016/S0960-894X(97)10108-1 ADMET 1
1312601 10.1021/jm00083a010 ADMET 1
1312601 10.1021/jm00083a010 DNA topoisomerase II 1
1312601 10.1021/jm00083a010 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine