Compound Detail
CHEMBL3342664
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CC(C)Oc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL3342664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXHGOZTZQSQLGJ-WVSUBDOOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
1.08
ALogP
9
HBA
4
HBD
135.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.51 | 5.51 | 3070.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 3070.0 | nM | 5.51 | Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... | 25259627 |
| Unchecked | IC50 | = | 13100.0 | nM | 4.88 | Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... | 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 | MRC5 | 1 |
| 25259627 | 10.1021/jm500497v | BJ | 1 |
| 25259627 | 10.1021/jm500497v | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine