Compound Detail
CHEMBL3343778
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CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(CNC(=O)c3ccccc3)CCC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3343778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKIAPGMBTZPDBZ-DOEKTCAHSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
5.89
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.6 | 5.33 | 2500.0 | 2 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.52 | 5.415 | 3000.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Leishmania guyanensis CHEMBL612793 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 4.08 | 4.08 | 83800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 2500.0 | nM | 5.6 | Leishmanicidal activity against amastigote form of Leishmania infantum MCAN/ES/9... | 27318121 |
| Leishmania amazonensis | IC50 | = | 3000.0 | nM | 5.52 | Leishmanicidal activity against amastigote form of Leishmania amazonensis MHOM/B... | 27318121 |
| Leishmania donovani | IC50 | = | 4000.0 | nM | 5.4 | Leishmanicidal activity against promastigote form of Leishmania donovani MHOM/IN... | 27318121 |
| Leishmania amazonensis | IC50 | = | 4900.0 | nM | 5.31 | Leishmanicidal activity against promastigote form of Leishmania amazonensis MHOM... | 27318121 |
| Leishmania guyanensis | IC50 | = | 8600.0 | nM | 5.07 | Leishmanicidal activity against promastigote form of Leishmania guyanensis 141/9... | 27318121 |
| Leishmania infantum | IC50 | = | 8700.0 | nM | 5.06 | Leishmanicidal activity against promastigote form of Leishmania infantum MCAN/ES... | 27318121 |
| Androgen receptor | IC50 | = | 83800.0 | nM | 4.08 | Binding affinity to androgen receptor (unknown origin) | 25440884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Unchecked | 6 |
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Leishmania infantum | 3 |
| 25440884 | 10.1016/j.ejmech.2014.10.023 | NON-PROTEIN TARGET | 2 |
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Leishmania amazonensis | 2 |
| 25440884 | 10.1016/j.ejmech.2014.10.023 | Androgen receptor | 1 |
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Leishmania donovani | 1 |
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Leishmania guyanensis | 1 |
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine