Compound Detail
CHEMBL1083516
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Basic Information
| ChEMBL ID | CHEMBL1083516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCBFQDXCIWDOS-BQYBEJQRSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
3.06
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.19
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.19 | 5.98 | 650.0 | 3 |
| Leishmania mexicana CHEMBL612880 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.66 | 4.66 | 22000.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 4.19 | 4.19 | 64100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 650.0 | nM | 6.19 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 1000.0 | nM | 6.0 | Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 1800.0 | nM | 5.75 | Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... | 20004045 |
| Leishmania mexicana | EC50 | = | 21000.0 | nM | 4.68 | Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... | 20004045 |
| Leishmania major | EC50 | = | 22000.0 | nM | 4.66 | Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... | 20004045 |
| HEK293 | EC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against HEK293 cells after 16 hrs by alamar blue assay | 20004045 |
| Neuraminidase | IC50 | = | 64100.0 | nM | 4.19 | Inhibition of Influenza A virus H9N2 neuraminidase | 23664211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Trypanosoma brucei brucei | 4 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Leishmania major | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Leishmania mexicana | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | HEK293 | 1 |
| 20691508 | 10.1016/j.ejmech.2010.07.003 | Mycobacterium tuberculosis | 1 |
| 23664211 | 10.1016/j.bmcl.2013.04.033 | Neuraminidase | 1 |
| 25467149 | 10.1016/j.bmcl.2014.10.076 | Amyloid-beta precursor protein | 1 |
| 25467149 | 10.1016/j.bmcl.2014.10.076 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine