Compound Detail
CHEMBL4204541
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Basic Information
| ChEMBL ID | CHEMBL4204541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUEYWWQGNYLSDW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
421.0
MW (Da)
5.96
ALogP
5
HBA
2
HBD
60.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.91 | 5.9 | 1230.0 | 2 |
| Leishmania tropica CHEMBL612881 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.37 | 5.37 | 4250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania tropica | IC50 | = | 1240.0 | nM | 5.91 | Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... | 30034591 |
| Leishmania infantum | IC50 | = | 1230.0 | nM | 5.91 | Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... | 30034591 |
| Leishmania infantum | IC50 | = | 1290.0 | nM | 5.89 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 30034591 |
| THP-1 | IC50 | = | 4250.0 | nM | 5.37 | 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