Compound Detail
CHEMBL1824454
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Basic Information
| ChEMBL ID | CHEMBL1824454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSKFLXMLRUDKHB-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.87
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.54
EC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.41 | 5.41 | 3870.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.41 | 5.41 | 3870.0 | 1 |
| Leishmania donovani CHEMBL367 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against mouse J774A.1 cells assessed as inhibition of cell viabilit... | 25749014 |
| HT-29 | IC50 | = | 2880.0 | nM | 5.54 | Cytotoxicity against human HT-29 cells after 72 hrs by neutral red dye assay | 21700369 |
| MDA-MB-231 | IC50 | = | 3870.0 | nM | 5.41 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by neutral red dye assa... | 21700369 |
| T-24 | IC50 | = | 3870.0 | nM | 5.41 | Cytotoxicity against human T24 cells after 72 hrs by neutral red dye assay | 21700369 |
| Leishmania donovani | EC50 | = | 6000.0 | nM | 5.22 | Antileishmanial activity against promastigote forms of beta-lactamase expressing... | 25749014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24625106 | 10.1021/jm500039e | Staphylococcus aureus | 9 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | HT-29 | 4 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | MDA-MB-231 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | T-24 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | ADMET | 2 |
| 25749014 | 10.1016/j.bmc.2015.02.020 | ADMET | 1 |
| 25749014 | 10.1016/j.bmc.2015.02.020 | Leishmania donovani | 1 |
| 25749014 | 10.1016/j.bmc.2015.02.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine