Compound Detail
CHEMBL116000
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C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)csc2c1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL116000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKQCBYBBZDDYQD-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1180177 |
| Active Moiety | CHEMBL1180177 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
7.39
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 5.6 | nM | 8.25 | In vitro inhibition of human 2,3-oxidosqualene cyclase. | 12852766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852766 | 10.1021/jm021120f | Lanosterol synthase | 4 |
Data from ChEMBL 36 via Core Engine