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Compound Detail

CHEMBL541545

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

Basic Information

ChEMBL ID CHEMBL541545
Phase Preclinical
Structure Type MOL
InChI Key LXHSRDIADPWOMZ-SNZJCVSMSA-N
Parent Compound CHEMBL1190749
Active Moiety CHEMBL1190749
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
2.95
ALogP
9
HBA
1
HBD
89.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33ClN2O7
MW 521.01
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 1.01

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 4.23 4.23 58300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 20.0 nM 7.7 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 58300.0 nM 4.23 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 L1210 2
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