Compound Detail
CHEMBL5077084
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C#C[C@]1(O[N+](=O)[O-])CC[C@H]2[C@@H]3CC=C4C[C@@H](O[N+](=O)[O-])CC[C@]4(CO[N+](=O)[O-])[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL5077084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSUPKPPFCXJYBI-YGIASRBBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.29
ALogP
9
HBA
0
HBD
157.1
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.67 | 5.67 | 2120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 2120.0 | nM | 5.67 | Trypanocidal activity against Trypanosoma cruzi MHOM/MX/1994/Ninoa assessed as i... | 34571489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34571489 | 10.1016/j.bmc.2021.116417 | Trypanosoma cruzi | 3 |
| 34571489 | 10.1016/j.bmc.2021.116417 | ADMET | 2 |
| 34571489 | 10.1016/j.bmc.2021.116417 | J774.2 | 1 |
Data from ChEMBL 36 via Core Engine