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Compound Detail

CHEMBL555319

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCCCC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555319
Phase Preclinical
Structure Type MOL
InChI Key VALMIAZRUQDWFD-NUMMNOOYSA-N
Parent Compound CHEMBL1195772
Active Moiety CHEMBL1195772
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.03
ALogP
8
HBA
1
HBD
86.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34ClNO7
MW 532.03
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.79

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 4.17 4.17 67700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 12.0 nM 7.92 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 67700.0 nM 4.17 Inhibition of DNA topoisomerase II from rat liver measured as 50% reduction in t... 8389875

Literature References

PubMed DOI Target Context # Activities
8389875 10.1021/jm00064a002 P388 1
8389875 10.1021/jm00064a002 Tubulin 1
8389875 10.1021/jm00064a002 Unchecked 1

Data from ChEMBL 36 via Core Engine