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Compound Detail

CHEMBL556408

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COCCN(C)CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OCC12)OCO3.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556408
Phase Preclinical
Structure Type MOL
InChI Key CQUQXNKQENJPTM-XBZLFIESSA-N
Parent Compound CHEMBL1196304
Active Moiety CHEMBL1196304
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
3.12
ALogP
9
HBA
1
HBD
95.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34ClNO8
MW 536.02
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 4.12 4.12 75800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 160.0 nM 6.8 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 75800.0 nM 4.12 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