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Compound Detail

CHEMBL516914

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COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@H]3CCC[N+]3([O-])C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516914
Phase Preclinical
Structure Type MOL
InChI Key LKJDIDQKBASUHE-QFADGXAASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
4.50
ALogP
4
HBA
0
HBD
50.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO4
MW 381.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.07

Activity Summary

IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.59 5.535 2550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2550.0 nM 5.59 Cytotoxicity against drug-resistant human KB31 cells after 72 hrs by MTS reducti... 11087617
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against multidrug-resistant human KBV1 cells after 72 hrs by MTS re... 11087617

Literature References

PubMed DOI Target Context # Activities
11087617 10.1021/np0003443 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine