Compound Detail
CHEMBL135109
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C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL135109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYYNQQRVUHCMBA-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1180610 |
| Active Moiety | CHEMBL1180610 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
403.9
MW (Da)
5.77
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 8.37 | 7.9533 | 4.3 | 3 |
| Lanosterol synthase CHEMBL3262 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 4.3 | nM | 8.37 | Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma brucei | 13678402 |
| Lanosterol synthase | IC50 | = | 4.6 | nM | 8.34 | Tested for Oxidosqualene-lanosterol cyclase inhibition in Pneumocystis carinii | 13678402 |
| Lanosterol synthase | IC50 | = | 49.0 | nM | 7.31 | Tested for Oxidosqualene-lanosterol cyclase inhibition in rat | 13678402 |
| Lanosterol synthase | IC50 | = | 71.0 | nM | 7.15 | Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma cruzi | 13678402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678402 | 10.1021/jm034126t | Lanosterol synthase | 4 |
Data from ChEMBL 36 via Core Engine