Compound Detail
CHEMBL516873
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL516873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRILSSWTIAVLMG-OZUMSVRBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.09
ALogP
7
HBA
1
HBD
102.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania braziliensis CHEMBL612878 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Dihydroorotate dehydrogenase (fumarate) CHEMBL4295843 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania braziliensis | IC50 | = | 6000.0 | nM | 5.22 | Antileishmanial activity against Leishmania braziliensis H3227 MHOM/BR/94/H-3227... | 30145372 |
| Dihydroorotate dehydrogenase (fumarate) | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... | 30145372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 3 |
| 11975495 | 10.1021/np010545m | Col2 | 1 |
| 11975495 | 10.1021/np010545m | Unchecked | 1 |
| 11975495 | 10.1021/np010545m | HL-60 | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Leishmania braziliensis | 1 |
Data from ChEMBL 36 via Core Engine