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Compound Detail

CHEMBL539511

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)C3CCCCC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539511
Phase Preclinical
Structure Type MOL
InChI Key CPNIKEHYAOHKDE-INYQKTGKSA-N
Parent Compound CHEMBL1189793
Active Moiety CHEMBL1189793
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.81
ALogP
8
HBA
1
HBD
86.7
PSA (Ų)
0.52
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 C30H38ClNO7
MW 560.09
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.72

Activity Summary

IC50 2 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 IC50 4.21 4.21 60900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 33.0 nM 7.48 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 60900.0 nM 4.21 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