Compound Detail
CHEMBL4753069
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CO[C@@H]1C(=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL4753069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQEYKSOPHNOEBZ-JRLVAEJTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
4.34
ALogP
6
HBA
1
HBD
74.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 8.3 | 7.865 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 5.0 | nM | 8.3 | Antileishmanial activity against Leishmania amazonensis amastigotes assessed as ... | 37421889 |
| Leishmania amazonensis | IC50 | = | 37.0 | nM | 7.43 | Antileishmanial activity against Leishmania amazonensis promastigotes assessed a... | 37421889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33100009 | 10.1021/acs.jmedchem.0c01271 | Protein kinase C theta type | 2 |
| 37421889 | 10.1016/j.ejmech.2023.115609 | Leishmania amazonensis | 2 |
| 36764122 | 10.1016/j.ejmech.2023.115181 | Rho-associated protein kinase 2 | 1 |
| 37421889 | 10.1016/j.ejmech.2023.115609 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine