Compound Detail
CHEMBL3593723
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Basic Information
| ChEMBL ID | CHEMBL3593723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORAYTTMGMKZGDM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
4.67
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 1200.0 | nM | 5.92 | Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor e... | 27265687 |
| PBMC | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human PBMC assessed as cell viability after 3 days by Alama... | 26197353 |
| K562 | IC50 | = | 70000.0 | nM | 4.16 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 27265687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26197353 | 10.1021/acs.jmedchem.5b00428 | Mycobacterium tuberculosis | 57 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | K562 | 23 |
| 28039773 | 10.1016/j.ejmech.2016.12.042 | Mycobacterium tuberculosis | 5 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | Alpha-2A adrenergic receptor | 3 |
| 26197353 | 10.1021/acs.jmedchem.5b00428 | PBMC | 2 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | Tyrosine-protein kinase ABL1 | 2 |
| 26197353 | 10.1021/acs.jmedchem.5b00428 | Unchecked | 1 |
| 26197353 | 10.1021/acs.jmedchem.5b00428 | Mycolicibacterium smegmatis | 1 |
| 28039773 | 10.1016/j.ejmech.2016.12.042 | Mycolicibacterium smegmatis | 1 |
| 28039773 | 10.1016/j.ejmech.2016.12.042 | Mycobacterium tuberculosis variant bovis | 1 |
Data from ChEMBL 36 via Core Engine