Compound Detail
CHEMBL605639
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CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H](C)[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL605639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBERBFQVTSDKQJ-RFBKTUKGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
990.5
MW (Da)
-0.83
ALogP
28
HBA
11
HBD
480.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate kinase 2, mitochondrial CHEMBL2376 | Ki | 5.82 | 5.685 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate kinase 2, mitochondrial | Ki | = | 1500.0 | nM | 5.82 | Inhibitory activity against rat adenylate kinase II was determined in the presen... | 6292418 |
| Adenylate kinase 2, mitochondrial | Ki | = | 2800.0 | nM | 5.55 | Inhibitory activity against rat adenylate kinase II was determined in the presen... | 6292418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6292418 | 10.1021/jm00352a016 | Unchecked | 5 |
| 6292418 | 10.1021/jm00352a016 | Adenylate kinase 2, mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine