Compound Detail
CHEMBL5270715
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Basic Information
| ChEMBL ID | CHEMBL5270715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHESEVVLJIFTFE-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
20
PK Parameters
4
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
4.04
ALogP
4
HBA
1
HBD
47.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania mexicana CHEMBL612880 | EC50 | 6.92 | 6.3067 | 120.0 | 3 |
| Leishmania donovani CHEMBL367 | EC50 | 6.18 | 6.1333 | 660.0 | 3 |
| J774.A1 CHEMBL614040 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1882.64 | ng.hr.mL-1 | Mus musculus |
| AUC | 291.41 | ng.hr.mL-1 | Mus musculus |
| AUC | 1205.52 | ng.hr.mL-1 | Mus musculus |
| CL | 210.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 88.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 556.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 132.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2840.0 | nM | Mus musculus |
| Cmax | 1000.0 | nM | Mus musculus |
| Cmax | 3170.0 | nM | Mus musculus |
| T1/2 | 0.26 | hr | Mus musculus |
| T1/2 | 1.29 | hr | Mus musculus |
| T1/2 | 0.68 | hr | Mus musculus |
| T1/2 | 0.88 | hr | Mus musculus |
| Tmax | - | - | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
| Vd | 9.88 | L.kg-1 | Mus musculus |
| Vd | 33.6 | L.kg-1 | Mus musculus |
| Vd | 10.1 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania mexicana | EC50 | = | 120.0 | nM | 6.92 | Antileishmanial activity against Leishmania mexicana promastigote infected in mo... | 34355566 |
| Leishmania donovani | EC50 | = | 660.0 | nM | 6.18 | Antileishmanial activity against antimony-resistant Leishmania donovani BPK173 p... | 34355566 |
| Leishmania donovani | EC50 | = | 710.0 | nM | 6.15 | Antileishmanial activity against antimony-resistant Leishmania donovani BPK275 p... | 34355566 |
| Leishmania donovani | EC50 | = | 860.0 | nM | 6.07 | Antileishmanial activity against antimony-resistant Leishmania donovani BPK282 p... | 34355566 |
| Leishmania mexicana | EC50 | = | 1000.0 | nM | 6.0 | Antileishmanial activity against Leishmania mexicana promastigote infected in mo... | 34355566 |
| Leishmania mexicana | EC50 | = | 1000.0 | nM | 6.0 | Antileishmanial activity against Leishmania mexicana promastigote infected in mo... | 34355566 |
| J774.A1 | EC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against mouse J774A.1 cells measured after 1 hr in dark by SYBR Gre... | 34355566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34355566 | 10.1021/acs.jmedchem.1c00813 | ADMET | 21 |
| 34355566 | 10.1021/acs.jmedchem.1c00813 | Leishmania mexicana | 3 |
| 34355566 | 10.1021/acs.jmedchem.1c00813 | Leishmania donovani | 3 |
| 34355566 | 10.1021/acs.jmedchem.1c00813 | J774.A1 | 1 |
Data from ChEMBL 36 via Core Engine