Compound Detail
CHEMBL1256855
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CC(C)(C(=O)N[C@@H]1CCN[P@](=O)(N(CCCl)CCCl)O1)c1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL1256855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAAUYHUSQAFRQO-PEGYKEAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.3
MW (Da)
3.21
ALogP
5
HBA
2
HBD
113.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 1800.0 | nM | 5.75 | Antiparasitic activity against Trypanosoma brucei BSF after 3 days by Alamar blu... | 20028822 |
| THP-1 | IC50 | = | 64800.0 | nM | 4.19 | Cytotoxicity against human THP1 cells after 6 days by Alamar blue assay | 20028822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20028822 | 10.1128/aac.01213-09 | ADMET | 1 |
| 20028822 | 10.1128/aac.01213-09 | THP-1 | 1 |
| 20028822 | 10.1128/aac.01213-09 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine