Compound Detail
CHEMBL4442160
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OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6cccc(CN7CCOCC7)c6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4442160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUOYEBHGIASWNY-QWOIFIOOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
1.26
ALogP
12
HBA
3
HBD
132.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL4523271 | Ki | 7.59 | 7.59 | 25.5 | 1 |
| Adenosine kinase CHEMBL3589 | Ki | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | Ki | = | 25.5 | nM | 7.59 | Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacter... | 31002508 |
| Adenosine kinase | Ki | = | 410.0 | nM | 6.39 | Inhibition of recombinant human adenosine kinase expressed in Escherichia coli B... | 31002508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31002508 | 10.1021/acs.jmedchem.9b00020 | Adenosine kinase | 2 |
| 31002508 | 10.1021/acs.jmedchem.9b00020 | Mycobacterium tuberculosis | 1 |
| 31002508 | 10.1021/acs.jmedchem.9b00020 | NHDF | 1 |
Data from ChEMBL 36 via Core Engine