Compound Detail
CHEMBL258717
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CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL258717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDEOTZXSBKCQLS-RMTZWNOUSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
1.68
ALogP
6
HBA
2
HBD
69.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.08
Ki 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.08 | 7.125 | 0.8 | 2 |
| Squalene synthase CHEMBL3338 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Farnesyltransferase, putative CHEMBL5223 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.84 | nM | 9.08 | Inhibition of Trypanosoma cruzi recombinant squalene synthase | 17371809 |
| Squalene synthase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human recombinant squalene synthase | 17371809 |
| Unchecked | Ki | = | 5.2 | nM | 8.28 | Inhibition of Leishmania amazonensis squalene synthase | 28161253 |
| Trypanosoma cruzi | IC50 | = | 8.0 | nM | 8.1 | Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigotes in... | 17371809 |
| Farnesyltransferase, putative | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Leishmania major recombinant squalene synthase expressed in Escher... | 17709461 |
| Unchecked | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of Leishmania amazonensis squalene synthase | 28161253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371809 | 10.1128/aac.01454-06 | Unchecked | 2 |
| 28161253 | 10.1016/j.bmc.2017.01.034 | Unchecked | 2 |
| 17371809 | 10.1128/aac.01454-06 | Squalene synthase | 1 |
| 17371809 | 10.1128/aac.01454-06 | Trypanosoma cruzi | 1 |
| 17371809 | 10.1128/aac.01454-06 | L6 | 1 |
| 17709461 | 10.1128/aac.00205-07 | Farnesyltransferase, putative | 1 |
Data from ChEMBL 36 via Core Engine