Compound Detail
CHEMBL4203954
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Basic Information
| ChEMBL ID | CHEMBL4203954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKTJTRAWLJWMLU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
336.8
MW (Da)
3.94
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania tropica CHEMBL612881 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.06 | 5.06 | 8670.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.63 | 4.63 | 23660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania tropica | IC50 | = | 2770.0 | nM | 5.56 | Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... | 30034591 |
| Leishmania infantum | IC50 | = | 8670.0 | nM | 5.06 | Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... | 30034591 |
| THP-1 | IC50 | = | 23660.0 | nM | 4.63 | 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 | Unchecked | 2 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Leishmania tropica | 1 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Leishmania infantum | 1 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine