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Compound Detail

CHEMBL114259

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C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114259
Phase Preclinical
Structure Type MOL
InChI Key AALFMEWGNSLWHS-WLHGVMLRSA-N
Parent Compound CHEMBL416694
Active Moiety CHEMBL416694
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
5.74
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32BrNO6
MW 546.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 5.4 nM 8.27 In vitro inhibition of human 2,3-oxidosqualene cyclase. 12852766

Literature References

PubMed DOI Target Context # Activities
12852766 10.1021/jm021120f Lanosterol synthase 4
12852766 10.1021/jm021120f Cricetinae gen. sp. 2
12852766 10.1021/jm021120f No relevant target 1

Data from ChEMBL 36 via Core Engine