Compound Detail
CHEMBL3342660
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
Basic Information
| ChEMBL ID | CHEMBL3342660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKJKXFKLNQMNRE-WVSUBDOOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
1.42
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.17 | 5.17 | 6750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2330.0 | nM | 5.63 | Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... | 25259627 |
| Adenosine kinase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]... | 25259627 |
| Mycobacterium tuberculosis | IC50 | = | 6750.0 | nM | 5.17 | Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... | 25259627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259627 | 10.1021/jm500497v | Adenosine kinase | 8 |
| 25259627 | 10.1021/jm500497v | Unchecked | 6 |
| 25259627 | 10.1021/jm500497v | Mycobacterium tuberculosis | 3 |
| 25259627 | 10.1021/jm500497v | MRC5 | 1 |
| 25259627 | 10.1021/jm500497v | BJ | 1 |
Data from ChEMBL 36 via Core Engine