Compound Detail
CHEMBL1668042
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COC(=O)CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
Basic Information
| ChEMBL ID | CHEMBL1668042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYJACYRUGWRTAE-PZVJUEDKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
1.90
ALogP
8
HBA
2
HBD
126.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vero CHEMBL391 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.78 | 4.515 | 16500.0 | 2 |
| Phospholipase A2 CHEMBL4807 | IC50 | 4.12 | 4.12 | 76800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vero | IC50 | = | 13400.0 | nM | 4.87 | Cytotoxicity against african green monkey Vero cells assessed as inhibition of [... | 21256013 |
| Plasmodium falciparum | IC50 | = | 16500.0 | nM | 4.78 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 21256013 |
| Plasmodium falciparum | IC50 | = | 55800.0 | nM | 4.25 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... | 21256013 |
| Phospholipase A2 | IC50 | = | 76800.0 | nM | 4.12 | Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric anal... | 21256013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21256013 | 10.1016/j.bmcl.2010.12.056 | Plasmodium falciparum | 2 |
| 21256013 | 10.1016/j.bmcl.2010.12.056 | Phospholipase A2 | 1 |
| 21256013 | 10.1016/j.bmcl.2010.12.056 | Unchecked | 1 |
| 21256013 | 10.1016/j.bmcl.2010.12.056 | Protein farnesyltransferase | 1 |
| 21256013 | 10.1016/j.bmcl.2010.12.056 | Vero | 1 |
Data from ChEMBL 36 via Core Engine