Compound Detail
CHEMBL3251359
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CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3251359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBKAGEPSGJOKNX-WOUKDFQISA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
581.3
MW (Da)
-0.13
ALogP
15
HBA
7
HBD
279.1
PSA (Ų)
0.13
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.26
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate kinase 2, mitochondrial CHEMBL2376 | Ki | 4.26 | 4.24 | 55000.0 | 2 |
| GTP:AMP phosphotransferase AK3, mitochondrial CHEMBL4799 | Ki | 4.19 | 4.175 | 65000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate kinase 2, mitochondrial | Ki | = | 55000.0 | nM | 4.26 | Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Linewea... | 231655 |
| Adenylate kinase 2, mitochondrial | Ki | = | 60000.0 | nM | 4.22 | Competitive binding inhibition constant(Ki) of rat adenylate kinase (AK II) isoz... | 6284937 |
| GTP:AMP phosphotransferase AK3, mitochondrial | Ki | = | 65000.0 | nM | 4.19 | Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Linewea... | 231655 |
| GTP:AMP phosphotransferase AK3, mitochondrial | Ki | = | 70000.0 | nM | 4.16 | Competitive binding inhibition constant of rat Adenylate kinase III was determin... | 6284937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6284937 | 10.1021/jm00348a006 | Adenylate kinase 2, mitochondrial | 3 |
| 6284937 | 10.1021/jm00348a006 | GTP:AMP phosphotransferase AK3, mitochondrial | 3 |
| 231655 | 10.1021/jm00198a018 | Adenylate kinase 2, mitochondrial | 3 |
| 231655 | 10.1021/jm00198a018 | GTP:AMP phosphotransferase AK3, mitochondrial | 3 |
| 6284937 | 10.1021/jm00348a006 | Unchecked | 2 |
| 231655 | 10.1021/jm00198a018 | Adenylate kinase isoenzyme 1 | 2 |
| 231655 | 10.1021/jm00198a018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine