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Compound Detail

CHEMBL541414

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O=C1c2[nH]cc3c2C(=[N+](O)CC3)c2c(-c3ccc(O)cc3)c[nH]c21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541414
Phase Preclinical
Structure Type MOL
InChI Key XMPDFARUPUNPSZ-UHFFFAOYSA-N
Parent Compound CHEMBL459119
Active Moiety CHEMBL459119
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
2.06
ALogP
3
HBA
4
HBD
92.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClN3O3
MW 355.78
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.79

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
15332840 10.1021/np034084b HCT-116 1
15332840 10.1021/np034084b DNA topoisomerase 1 1
15332840 10.1021/np034084b Unchecked 1

Data from ChEMBL 36 via Core Engine