Compound Detail
CHEMBL1668039
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CCCCCN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
Basic Information
| ChEMBL ID | CHEMBL1668039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDLIURBZJWISGG-RFDVBBEPSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.91
ALogP
6
HBA
2
HBD
100.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.13 | 5.085 | 7400.0 | 2 |
| Phospholipase A2 CHEMBL4807 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Saccharomyces cerevisiae FTase after 15 mins by fluorimetric analy... | 21256013 |
| Protein farnesyltransferase | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human FTase after 15 mins by fluorimetric analysis | 21256013 |
| Vero | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against african green monkey Vero cells assessed as inhibition of [... | 21256013 |
| Plasmodium falciparum | IC50 | = | 7400.0 | nM | 5.13 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 21256013 |
| Plasmodium falciparum | IC50 | = | 9200.0 | nM | 5.04 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... | 21256013 |
| Phospholipase A2 | IC50 | = | 23900.0 | nM | 4.62 | 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