Compound Detail
CHEMBL578914
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COc1ccc2[nH]c3c(c2c1)CCNC3C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
Basic Information
| ChEMBL ID | CHEMBL578914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCAITHWZDZINCE-TYMSWGDSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
6.05
ALogP
5
HBA
3
HBD
63.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.78 | 5.72 | 1650.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1650.0 | nM | 5.78 | Antineuroinflammatory activity in LPS-stimulated rat neonatal microglia assessed... | 20017491 |
| NON-PROTEIN TARGET | IC50 | = | 2200.0 | nM | 5.66 | 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 | Plasmodium falciparum | 2 |
| 20017491 | 10.1021/jm900672t | Mycobacterium intracellulare | 1 |
| 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