Compound Detail
CHEMBL4545723
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Basic Information
| ChEMBL ID | CHEMBL4545723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGRTVBHQZYLMHL-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.0
MW (Da)
7.64
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.08 | 6.07 | 830.0 | 2 |
| CFPAC-1 CHEMBL613506 | IC50 | 5.67 | 5.67 | 2120.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
| BMDM CHEMBL4296525 | IC50 | 5.28 | 5.28 | 5230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 830.0 | nM | 6.08 | Antileishmanial activity against intracellular amastigote stage of Leishmania in... | 31299585 |
| Leishmania infantum | IC50 | = | 880.0 | nM | 6.06 | Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... | 31299585 |
| CFPAC-1 | IC50 | = | 2120.0 | nM | 5.67 | Cytotoxicity against human CFPAC-1 cells assessed as cell viability measured aft... | 31299585 |
| HMEC-1 | IC50 | = | 2760.0 | nM | 5.56 | Cytotoxicity against human HMEC1 cells assessed as cell viability measured after... | 31299585 |
| THP-1 | IC50 | = | 3440.0 | nM | 5.46 | Cytotoxicity against human THP1 cells assessed as cell viability measured after ... | 31299585 |
| BMDM | IC50 | = | 5230.0 | nM | 5.28 | Cytotoxicity against mouse BMDM cells assessed as cell viability measured after ... | 31299585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31299585 | 10.1016/j.ejmech.2019.07.010 | ADMET | 18 |
| 31299585 | 10.1016/j.ejmech.2019.07.010 | Unchecked | 4 |
| 31299585 | 10.1016/j.ejmech.2019.07.010 | Leishmania infantum | 2 |
| 31299585 | 10.1016/j.ejmech.2019.07.010 | THP-1 | 1 |
| 31299585 | 10.1016/j.ejmech.2019.07.010 | BMDM | 1 |
| 31299585 | 10.1016/j.ejmech.2019.07.010 | HMEC-1 | 1 |
| 31299585 | 10.1016/j.ejmech.2019.07.010 | CFPAC-1 | 1 |
Data from ChEMBL 36 via Core Engine