Compound Detail
CHEMBL4639773
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Basic Information
| ChEMBL ID | CHEMBL4639773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEXVBARCTIPYBQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
2.37
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 4.4 | 4.4 | 39810.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.9 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 10000.0 | nM | 5.0 | Antileishmanial activity against Leishmania donovani amastigotes infected in hum... | 32663005 |
| THP-1 | EC50 | = | 39810.72 | nM | 4.4 | Toxicity in human THP1 cells assessed as reduction in cell viability | 32663005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663005 | 10.1021/acs.jmedchem.0c00705 | ADMET | 4 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | No relevant target | 2 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | Leishmania donovani | 1 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine