Compound Detail
CHEMBL500330
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Basic Information
| ChEMBL ID | CHEMBL500330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHTLKFWIIFQMQY-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
278.3
MW (Da)
2.67
ALogP
3
HBA
4
HBD
112.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Ki 3 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.03 | 5.03 | 9300.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.27 | 4.27 | 53500.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 4.25 | 4.25 | 56200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.0 | nM | 8.52 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 18841956 |
| Trypanosoma brucei rhodesiense | IC50 | = | 7.0 | nM | 8.15 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 bloods... | 18841956 |
| L6 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against rat L6 cells | 18841956 |
| Leishmania donovani | IC50 | = | 3100.0 | nM | 5.51 | Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D axenic a... | 18841956 |
| Unchecked | Ki | = | 9300.0 | nM | 5.03 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
| Prothrombin | Ki | = | 53500.0 | nM | 4.27 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
| Glandular kallikrein | Ki | = | 56200.0 | nM | 4.25 | Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... | 671460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841956 | 10.1021/jm800918v | Trypanosoma brucei rhodesiense | 6 |
| 18841956 | 10.1021/jm800918v | Unchecked | 3 |
| 671460 | 10.1021/jm00205a005 | Plasma | 3 |
| 18841956 | 10.1021/jm800918v | L6 | 1 |
| 18841956 | 10.1021/jm800918v | Plasmodium falciparum | 1 |
| 18841956 | 10.1021/jm800918v | Leishmania donovani | 1 |
| 671460 | 10.1021/jm00205a005 | Unchecked | 1 |
| 671460 | 10.1021/jm00205a005 | Prothrombin | 1 |
| 671460 | 10.1021/jm00205a005 | Glandular kallikrein | 1 |
Data from ChEMBL 36 via Core Engine