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Compound Detail

CHEMBL1202604

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)N3CCN(C)CC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202604
Phase Preclinical
Structure Type MOL
InChI Key RWQDTUYEWSSRMC-RGPFBFBNSA-N
Parent Compound CHEMBL44607
Active Moiety CHEMBL44607
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
2.64
ALogP
10
HBA
1
HBD
93.2
PSA (Ų)
0.53
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 C29H39Cl2N3O7
MW 612.55
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.79

Activity Summary

IC50 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.37 8.37 4.3 1
Unchecked
CHEMBL612545
 IC50 4.49 4.49 32300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 4.3 nM 8.37 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 32300.0 nM 4.49 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