Compound Detail
CHEMBL167845
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Basic Information
| ChEMBL ID | CHEMBL167845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDNKXAVWNDFNLK-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.34
ALogP
4
HBA
4
HBD
126.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Ki 3 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.48 | 5.48 | 3320.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 4.97 | 4.97 | 10600.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.03 | 4.03 | 94200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 28.0 | nM | 7.55 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 | 17948982 |
| Trypanosoma brucei rhodesiense | IC50 | = | 72.0 | nM | 7.14 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 | 17948982 |
| Unchecked | Ki | = | 3320.0 | nM | 5.48 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
| Leishmania donovani | IC50 | = | 3800.0 | nM | 5.42 | Antitrypanosomal activity against Leishmania donovani (MHOM/SD/62/1S-CL2D) axeni... | 17948982 |
| Prothrombin | Ki | = | 10000.0 | nM | 5.0 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
| Glandular kallikrein | Ki | = | 10600.0 | nM | 4.97 | Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... | 671460 |
| L6 | IC50 | = | 94200.0 | nM | 4.03 | Cytotoxicity against rat L6 cells | 17948982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17948982 | 10.1021/jm0708634 | Unchecked | 4 |
| 671460 | 10.1021/jm00205a005 | Plasma | 3 |
| 6157024 | 10.1021/jm00181a016 | Gag-Pol polyprotein | 1 |
| 17948982 | 10.1021/jm0708634 | L6 | 1 |
| 17948982 | 10.1021/jm0708634 | Trypanosoma brucei rhodesiense | 1 |
| 17948982 | 10.1021/jm0708634 | Plasmodium falciparum | 1 |
| 17948982 | 10.1021/jm0708634 | 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