Compound Detail
CHEMBL218731
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C[C@H](CNCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL218731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSKIHUNBYZFLGI-KIAFMRRQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.7
MW (Da)
5.41
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cycloartenol-C-24-methyltransferase CHEMBL4264 | IC50 | 4.31 | 4.31 | 48900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cycloartenol-C-24-methyltransferase | IC50 | = | 48900.0 | nM | 4.31 | Inhibition of Leishmania major recombinant 24-SMT | 17004723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004723 | 10.1021/jm060290f | Cycloartenol-C-24-methyltransferase | 2 |
| 17004723 | 10.1021/jm060290f | Plasmodium falciparum | 2 |
| 17004723 | 10.1021/jm060290f | Leishmania donovani | 1 |
| 17004723 | 10.1021/jm060290f | Trypanosoma cruzi | 1 |
| 17004723 | 10.1021/jm060290f | Trypanosoma brucei rhodesiense | 1 |
| 17004723 | 10.1021/jm060290f | KB | 1 |
Data from ChEMBL 36 via Core Engine