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Compound Detail

CHEMBL274382

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCOCC4)cccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274382
Phase Preclinical
Structure Type MOL
InChI Key XYWBBONRIZVKHC-VWLOTQADSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
1.91
ALogP
8
HBA
1
HBD
93.9
PSA (Ų)
0.48
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 C25H25N3O5
MW 447.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.23

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 690.0 nM 6.16 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