Compound Detail
CHEMBL4205583
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Basic Information
| ChEMBL ID | CHEMBL4205583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQWHFJQJPQKNBH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
8.77
ALogP
5
HBA
2
HBD
60.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Leishmania tropica CHEMBL612881 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.64 | 5.64 | 2310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 720.0 | nM | 6.14 | Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... | 30034591 |
| Leishmania tropica | IC50 | = | 750.0 | nM | 6.12 | Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... | 30034591 |
| THP-1 | IC50 | = | 2310.0 | nM | 5.64 | Cytotoxicity against PMA-differentiated human THP1 cells after 72 hrs by MTT ass... | 30034591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Leishmania infantum | 3 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Unchecked | 3 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Leishmania tropica | 1 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine