Compound Detail
CHEMBL4635381
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Basic Information
| ChEMBL ID | CHEMBL4635381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYJLKBSGSSGXRY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.10
ALogP
6
HBA
2
HBD
96.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 6.2 | 6.2 | 631.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6867.01 | ng.hr.mL-1 | Mus musculus |
| AUC | 3366.84 | ng.hr.mL-1 | Mus musculus |
| CL | 0.8 | mL.min-1.g-1 | Mus musculus |
| CL | 1.4 | mL.min-1.g-1 | Mus musculus |
| Cmax | 25200.0 | nM | Mus musculus |
| Cmax | 4200.0 | nM | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 630.96 | nM | 6.2 | Antileishmanial activity against Leishmania donovani amastigotes infected in hum... | 32663005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663005 | 10.1021/acs.jmedchem.0c00705 | ADMET | 9 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | Leishmania donovani | 2 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | No relevant target | 2 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine