Compound Detail
CHEMBL167761
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Basic Information
| ChEMBL ID | CHEMBL167761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUOBNLRIOAUTBJ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
1
Known Names
Molecular Properties
277.3
MW (Da)
2.40
ALogP
2
HBA
5
HBD
115.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.21
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.21 | 5.21 | 6170.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.19 | 5.19 | 6450.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 3.0 | nM | 8.52 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst... | 28152428 |
| L6 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against rat L6 cells | 28152428 |
| Unchecked | Ki | = | 6170.0 | nM | 5.21 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
| Prothrombin | Ki | = | 6450.0 | nM | 5.19 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
| Glandular kallikrein | Ki | = | 11000.0 | nM | 4.96 | Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... | 671460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 671460 | 10.1021/jm00205a005 | Plasma | 3 |
| 28152428 | 10.1016/j.ejmech.2017.01.037 | Unchecked | 2 |
| 28152428 | 10.1016/j.ejmech.2017.01.037 | Trypanosoma brucei rhodesiense | 2 |
| 6157024 | 10.1021/jm00181a016 | Gag-Pol polyprotein | 1 |
| 19553111 | 10.1016/j.bmcl.2009.06.021 | Acid-sensing ion channel 3 | 1 |
| 19786604 | 10.1128/aac.00422-09 | Trypanosoma evansi | 1 |
| 671460 | 10.1021/jm00205a005 | Unchecked | 1 |
| 671460 | 10.1021/jm00205a005 | Prothrombin | 1 |
| 671460 | 10.1021/jm00205a005 | Glandular kallikrein | 1 |
| 28152428 | 10.1016/j.ejmech.2017.01.037 | L6 | 1 |
Data from ChEMBL 36 via Core Engine