Compound Detail
CHEMBL4216644
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4216644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSYSSFSZPYQFCD-YYUWZDJZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.8
MW (Da)
8.44
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.47 | 5.385 | 3400.0 | 2 |
| Subtilisin Carlsberg CHEMBL4299 | IC50 | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3400.0 | nM | 5.47 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 29326018 |
| Plasmodium falciparum | IC50 | = | 5000.0 | nM | 5.3 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | 29326018 |
| Subtilisin Carlsberg | IC50 | = | 93000.0 | nM | 4.03 | Inhibition of Bacillus licheniformis subtilisin A by green-fluorescent BODIPY FL... | 29326018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Plasmodium falciparum | 8 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Unchecked | 2 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Vero | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | HepG2 | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Subtilisin Carlsberg | 1 |
Data from ChEMBL 36 via Core Engine