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Compound Detail

CHEMBL553647

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCN3CCCCC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553647
Phase Preclinical
Structure Type MOL
InChI Key UWQVAXGVQDHEOE-KHRSSVALSA-N
Parent Compound CHEMBL1194988
Active Moiety CHEMBL1194988
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
3.15
ALogP
9
HBA
2
HBD
115.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37ClN2O8
MW 589.09
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.51

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 30.0 nM 7.52 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 60600.0 nM 4.22 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