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Compound Detail

CHEMBL552576

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CCCCCCN(C)CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OCC12)OCO3.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552576
Phase Preclinical
Structure Type MOL
InChI Key NIHSEJQVFMBEBN-INYQKTGKSA-N
Parent Compound CHEMBL1194378
Active Moiety CHEMBL1194378
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
5.06
ALogP
8
HBA
1
HBD
86.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40ClNO7
MW 562.10
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.91

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 IC50 4.21 4.21 61400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 19.0 nM 7.72 Cytotoxicity against P388 leukemia 8389875
Unchecked IC50 = 61400.0 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 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