Compound Detail
CHEMBL1214240
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C1CCCCN1
Basic Information
| ChEMBL ID | CHEMBL1214240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXHPRGWXTHSUDR-YWSVKIIXSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
4.90
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cycloartenol-C-24-methyltransferase CHEMBL4264 | IC50 | 7.55 | 6.65 | 28.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cycloartenol-C-24-methyltransferase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Leishmania major recombinant 24-SMT | 17004723 |
| Trypanosoma cruzi | IC50 | = | 1000.0 | nM | 6.0 | Antimicrobial activity against Trypanosoma cruzi | 20185316 |
| Cycloartenol-C-24-methyltransferase | IC50 | = | 1760.0 | nM | 5.75 | Inhibition of Trypanosoma brucei brucei 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 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania amazonensis | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma cruzi | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine