Compound Detail
CHEMBL2418029
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Basic Information
| ChEMBL ID | CHEMBL2418029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPRNTQXDAPWBQQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
347.2
MW (Da)
2.60
ALogP
3
HBA
4
HBD
109.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Acrosin CHEMBL3243910 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 5.0 | nM | 8.3 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7... | 23871911 |
| Plasmodium falciparum | IC50 | = | 52.0 | nM | 7.28 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 23871911 |
| Acrosin | Ki | = | 1100.0 | nM | 5.96 | Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ... | 722718 |
| Leishmania donovani | IC50 | = | 1860.0 | nM | 5.73 | Antileishmanial activity against amastigotes of Leishmania donovani MHOM/SD/62/I... | 23871911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23871911 | 10.1016/j.ejmech.2013.06.033 | Unchecked | 3 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | Trypanosoma brucei rhodesiense | 2 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | L6 | 1 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | Leishmania donovani | 1 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | Plasmodium falciparum | 1 |
| 722718 | 10.1021/jm00209a008 | Acrosin | 1 |
Data from ChEMBL 36 via Core Engine