Compound Detail
CHEMBL3637897
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Basic Information
| ChEMBL ID | CHEMBL3637897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDEOTZXSBKCQLS-LBHOTPKDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
1.68
ALogP
6
HBA
2
HBD
69.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.4 | 5.095 | 4000.0 | 2 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.76 | 4.76 | 17280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 4000.0 | nM | 5.4 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma brucei | IC50 | = | 16120.0 | nM | 4.79 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
| Leishmania infantum | IC50 | = | 17280.0 | nM | 4.76 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine