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Compound Detail

CHEMBL109534

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COc1cccc2c(Oc3ccc(COC(=O)NC(C)C)cc3)c3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109534
Phase Preclinical
Structure Type MOL
InChI Key RXCWYKOCHOFXKG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.82
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4
MW 416.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 420.0 nM 6.38 In vitro cytotoxicity against human leukemic HL-60 cell line. 7650675

Literature References

PubMed DOI Target Context # Activities
7650675 10.1021/jm00017a006 DNA topoisomerase II 1
7650675 10.1021/jm00017a006 HL-60 1

Data from ChEMBL 36 via Core Engine