Compound Detail
CHEMBL579152
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COC(=O)C1Cc2c([nH]c3ccccc23)C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@H]23)C4)N1
Basic Information
| ChEMBL ID | CHEMBL579152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQIVPPWUXSHORF-AIHUHSDJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
610.8
MW (Da)
5.58
ALogP
6
HBA
3
HBD
80.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.31 | 5.19 | 4900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4900.0 | nM | 5.31 | Antineuroinflammatory activity in LPS-stimulated rat neonatal microglia assessed... | 20017491 |
| NON-PROTEIN TARGET | IC50 | = | 8600.0 | nM | 5.07 | Antineuroinflammatory activity in LPS-stimulated rat neonatal microglia assessed... | 20017491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20017491 | 10.1021/jm900672t | NON-PROTEIN TARGET | 3 |
| 20017491 | 10.1021/jm900672t | Mycobacterium intracellulare | 2 |
| 20017491 | 10.1021/jm900672t | Plasmodium falciparum | 2 |
| 20017491 | 10.1021/jm900672t | Cryptococcus neoformans | 1 |
| 20017491 | 10.1021/jm900672t | Candida albicans | 1 |
| 20017491 | 10.1021/jm900672t | Mycobacterium tuberculosis | 1 |
| 20017491 | 10.1021/jm900672t | Vero | 1 |
Data from ChEMBL 36 via Core Engine