Compound Detail
CHEMBL4278902
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CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O
Basic Information
| ChEMBL ID | CHEMBL4278902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNLNEIIZZQABDP-ZBWGKUOUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
0.94
ALogP
10
HBA
0
HBD
134.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania braziliensis CHEMBL612878 | IC50 | 4.55 | 4.55 | 27900.0 | 1 |
| Dihydroorotate dehydrogenase (fumarate) CHEMBL4295843 | IC50 | 4.51 | 4.505 | 30900.0 | 2 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.34 | 4.34 | 46100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania braziliensis | IC50 | = | 27900.0 | nM | 4.55 | Antileishmanial activity against Leishmania braziliensis promastigotes | 30145372 |
| Dihydroorotate dehydrogenase (fumarate) | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... | 30145372 |
| Dihydroorotate dehydrogenase (fumarate) | IC50 | = | 31622.78 | nM | 4.5 | Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... | 30145372 |
| Leishmania amazonensis | IC50 | = | 46100.0 | nM | 4.34 | Antileishmanial activity against Leishmania amazonensis promastigotes | 30145372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 9 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Leishmania amazonensis | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Leishmania braziliensis | 1 |
Data from ChEMBL 36 via Core Engine