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Compound Detail

CHEMBL556053

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

Basic Information

ChEMBL ID CHEMBL556053
Phase Preclinical
Structure Type MOL
InChI Key LJCQTZIVXIPDQW-XBZLFIESSA-N
Parent Compound CHEMBL1196187
Active Moiety CHEMBL1196187
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
1.83
ALogP
10
HBA
3
HBD
127.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34ClNO9
MW 552.02
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.97

Activity Summary

IC50 2 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.18 6.18 660.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 660.0 nM 6.18 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 25100.0 nM 4.6 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