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Compound Detail

CHEMBL609978

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C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609978
Phase Preclinical
Structure Type MOL
InChI Key BNDINYCKDZKZEG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.88
ALogP
5
HBA
0
HBD
72.7
PSA (Ų)
0.16
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O4
MW 396.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 1.905 nM 8.72 Inhibition of oxidosqualene cyclase 17760433

Literature References

PubMed DOI Target Context # Activities
17760433 10.1021/jm0704651 Lanosterol synthase 1

Data from ChEMBL 36 via Core Engine