Compound Detail
CHEMBL3342672
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Nc1ncnc2c1c(/C=C/c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3342672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEKSLWSQRGSWMD-ZLKLACORSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
0.80
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 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... | 25259627 |
| Mycobacterium tuberculosis | IC50 | = | 1300.0 | nM | 5.89 | Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... | 25259627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259627 | 10.1021/jm500497v | Mycobacterium tuberculosis | 3 |
| 25259627 | 10.1021/jm500497v | Unchecked | 2 |
| 25259627 | 10.1021/jm500497v | BJ | 1 |
| 25259627 | 10.1021/jm500497v | MRC5 | 1 |
| 25259627 | 10.1021/jm500497v | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine