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Compound Detail

CHEMBL1202598

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

Basic Information

ChEMBL ID CHEMBL1202598
Phase Preclinical
Structure Type MOL
InChI Key XJMNXWQKMHWBLJ-RGPFBFBNSA-N
Parent Compound CHEMBL45657
Active Moiety CHEMBL45657
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
3.43
ALogP
9
HBA
1
HBD
89.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40Cl2N2O7
MW 599.55
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.26 7.26 55.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 26900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 55.0 nM 7.26 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 26900.0 nM 4.57 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