Compound Detail
CHEMBL497844
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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL497844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDZDIJBVDDHIIM-MWZFGUNWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
5.49
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.26 | 4.26 | 55300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 55300.0 | nM | 4.26 | Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase | 21341710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10785432 | 10.1021/np990506z | Gambusia affinis | 1 |
| 10785432 | 10.1021/np990506z | Unchecked | 1 |
| 12662110 | 10.1021/np020497l | L1210 | 1 |
| 12662110 | 10.1021/np020497l | HeLa | 1 |
| 12662110 | 10.1021/np020497l | A549 | 1 |
| 12662110 | 10.1021/np020497l | KB | 1 |
| 12662110 | 10.1021/np020497l | CCRF S-180 | 1 |
| 21341710 | 10.1021/np1006873 | Staphylococcus aureus | 1 |
| 21341710 | 10.1021/np1006873 | Bacillus subtilis | 1 |
| 21341710 | 10.1021/np1006873 | Micrococcus luteus | 1 |
| 21341710 | 10.1021/np1006873 | Salmonella typhimurium | 1 |
| 21341710 | 10.1021/np1006873 | Proteus vulgaris | 1 |
| 21341710 | 10.1021/np1006873 | Escherichia coli | 1 |
| 21341710 | 10.1021/np1006873 | K562 | 1 |
| 21341710 | 10.1021/np1006873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine