Compound Detail
CHEMBL3343777
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CC(C)c1cc2c(cc1[N+](=O)[O-])[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3)[C@@H]1CC2=O
Basic Information
| ChEMBL ID | CHEMBL3343777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEWYATBWHCBTHP-DOEKTCAHSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.80
ALogP
4
HBA
1
HBD
89.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.43 | 5.17 | 3700.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.76 | 4.69 | 17500.0 | 2 |
| Leishmania guyanensis CHEMBL612793 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 3700.0 | nM | 5.43 | Leishmanicidal activity against amastigote form of Leishmania amazonensis MHOM/B... | 27318121 |
| Leishmania donovani | IC50 | = | 5400.0 | nM | 5.27 | Leishmanicidal activity against promastigote form of Leishmania donovani MHOM/IN... | 27318121 |
| Leishmania amazonensis | IC50 | = | 12200.0 | nM | 4.91 | Leishmanicidal activity against promastigote form of Leishmania amazonensis MHOM... | 27318121 |
| Leishmania infantum | IC50 | = | 17500.0 | nM | 4.76 | Leishmanicidal activity against amastigote form of Leishmania infantum MCAN/ES/9... | 27318121 |
| Leishmania infantum | IC50 | = | 23900.0 | nM | 4.62 | Leishmanicidal activity against promastigote form of Leishmania infantum MCAN/ES... | 27318121 |
| Leishmania guyanensis | IC50 | = | 38500.0 | nM | 4.42 | Leishmanicidal activity against promastigote form of Leishmania guyanensis 141/9... | 27318121 |
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 | 2 |
| 27318121 | 10.1016/j.ejmech.2016.06.004 | Leishmania amazonensis | 2 |
| 25440884 | 10.1016/j.ejmech.2014.10.023 | HepG2 | 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