Compound Detail
CHEMBL4285668
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C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4285668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYCOHMYDSOZCQD-PMTPZQICSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
334.5
MW (Da)
4.66
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.32 | 4.2 | 47400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 47400.0 | nM | 4.32 | Antileishmanial activity against Leishmania amazonensis WHOM/BR/75/Josefa amasti... | 30145372 |
| Leishmania amazonensis | IC50 | = | 83720.0 | nM | 4.08 | Antileishmanial activity against Leishmania amazonensis WHOM/BR/75/Josefa promas... | 30145372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 2 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Leishmania amazonensis | 2 |
Data from ChEMBL 36 via Core Engine