Compound Detail
CHEMBL279261
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Basic Information
| ChEMBL ID | CHEMBL279261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPCQYFUQHBLGAX-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
3.27
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 8.15 | 7.6675 | 7.0 | 4 |
| Unchecked CHEMBL612545 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Farnesyltransferase, putative CHEMBL5223 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Farnesyltransferase, putative CHEMBL5220 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Trichomonas vaginalis CHEMBL612884 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 7.0 | nM | 8.15 | In vitro inhibition against rat microsomal squalene synthase (SS) | 8709131 |
| Unchecked | Ki | = | 12.0 | nM | 7.92 | Inhibition of Leishmania mexicana squalene synthase | 17709461 |
| Farnesyltransferase, putative | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Leishmania major recombinant squalene synthase expressed in Escher... | 17709461 |
| Squalene synthase | IC50 | = | 16.0 | nM | 7.8 | In vitro inhibition against rat microsomal squalene synthase (SS) | 8709131 |
| Squalene synthase | IC50 | = | 16.0 | nM | 7.8 | Compound was measured for the inhibition of rat microsomal squalene synthase enz... | 10197973 |
| Farnesyltransferase, putative | Ki | = | 62.0 | nM | 7.21 | Inhibition of Trypanosoma cruzi squalene synthase | 17709461 |
| Squalene synthase | IC50 | = | 121.0 | nM | 6.92 | In vitro inhibition against rat microsomal squalene synthase (SS) | 8709131 |
| Trichomonas vaginalis | IC50 | = | 46000.0 | nM | 4.34 | Anti-Trichomonas activity against metronidazole-resistant Trichomonas vaginalis ... | 29175675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17709461 | 10.1128/aac.00205-07 | Leishmania amazonensis | 10 |
| 8709131 | 10.1021/jm950907l | Squalene synthase | 3 |
| 17709461 | 10.1128/aac.00205-07 | Farnesyltransferase, putative | 2 |
| 10197973 | 10.1021/jm990038q | Squalene synthase | 1 |
| 10197973 | 10.1021/jm990038q | Lanosterol synthase | 1 |
| 17709461 | 10.1128/aac.00205-07 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 29175675 | 10.1016/j.ejmech.2017.11.029 | Trichomonas vaginalis | 1 |
Data from ChEMBL 36 via Core Engine