Compound Detail
CHEMBL251689
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Basic Information
| ChEMBL ID | CHEMBL251689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INDBQLZJXZLFIT-LLVKDONJSA-N |
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
259.4
MW (Da)
2.78
ALogP
4
HBA
2
HBD
60.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Lactoperoxidase CHEMBL2295561 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.32 | 5.32 | 4780.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.75 | 4.75 | 17850.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.55 | 4.43 | 28190.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.385 | 39720.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 96.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... | 28671460 |
| Lactoperoxidase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in pres... | 28671460 |
| Trypanosoma brucei rhodesiense | IC50 | = | 4780.0 | nM | 5.32 | DNDI: HAT in Vitro, 72 hour | - |
| Trypanosoma cruzi | IC50 | = | 17850.0 | nM | 4.75 | DNDI: Chagas in Vitro, 96 hour | - |
| Leishmania donovani | IC50 | = | 28190.0 | nM | 4.55 | DNDI: Leish (macro) in Vitro, 96 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 39720.0 | nM | 4.4 | DNDI: Cytotoxicity in Vitro, 96 hour, in primary peritoneal mouse macrophages | - |
| NON-PROTEIN TARGET | IC50 | = | 43180.0 | nM | 4.37 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| Leishmania donovani | IC50 | = | 48580.0 | nM | 4.31 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Myeloperoxidase | 5 |
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 3 |
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| 17870541 | 10.1016/j.bmc.2007.08.060 | Homo sapiens | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | NHDF | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Lactoperoxidase | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Unchecked | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Cytochrome P450 2D6 | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine