Compound Detail
CHEMBL1082222
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Basic Information
| ChEMBL ID | CHEMBL1082222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POMACDQSCUKYPR-BQYBEJQRSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
3.50
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma evansi CHEMBL1075362 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.5 | 5.47 | 3200.0 | 3 |
| Leishmania mexicana CHEMBL612880 | EC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma evansi | EC50 | = | 2500.0 | nM | 5.6 | Antitrypanosomal activity against Trypanosoma evansi ITMAV170475 after 48 hrs by... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 3900.0 | nM | 5.41 | Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... | 20004045 |
| Leishmania mexicana | EC50 | = | 7100.0 | nM | 5.15 | Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... | 20004045 |
| Leishmania major | EC50 | = | 66000.0 | nM | 4.18 | Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... | 20004045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Trypanosoma brucei brucei | 3 |
| 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 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Trypanosoma evansi | 1 |
Data from ChEMBL 36 via Core Engine