Compound Detail
CHEMBL2418042
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Basic Information
| ChEMBL ID | CHEMBL2418042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXRFHMBBGCZJBW-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
523.1
MW (Da)
3.67
ALogP
4
HBA
2
HBD
102.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.53
Ki 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acrosin CHEMBL3243910 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.53 | 6.53 | 296.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.49 | 4.49 | 32400.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.46 | 4.46 | 34300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acrosin | Ki | = | 45.0 | nM | 7.35 | Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ... | 722718 |
| Plasmodium falciparum | IC50 | = | 296.0 | nM | 6.53 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 23871911 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2660.0 | nM | 5.58 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7... | 23871911 |
| Prothrombin | Ki | = | 32400.0 | nM | 4.49 | Inhibition of thrombin (unknown origin) | 722718 |
| Leishmania donovani | IC50 | = | 34300.0 | nM | 4.46 | 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 | Leishmania donovani | 1 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | L6 | 1 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | Trypanosoma brucei rhodesiense | 1 |
| 23871911 | 10.1016/j.ejmech.2013.06.033 | Plasmodium falciparum | 1 |
| 722718 | 10.1021/jm00209a008 | Acrosin | 1 |
| 722718 | 10.1021/jm00209a008 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine