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Compound Detail

CHEMBL273685

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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CCN)cc1c2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273685
Phase Preclinical
Structure Type MOL
InChI Key GJALAUGOENKQJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
1.89
ALogP
7
HBA
2
HBD
107.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.96

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 29.0 nM 7.54 Inhibitory activity in mice bearing L1210 leukemia 1846923

Literature References

PubMed DOI Target Context # Activities
1846923 10.1021/jm00105a017 Mus musculus 2
1846923 10.1021/jm00105a017 DNA topoisomerase 1 1
1846923 10.1021/jm00105a017 L1210 1

Data from ChEMBL 36 via Core Engine