Compound Detail
CHEMBL606221
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Nc1ncnc2c1ncn2C1O[C@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL606221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGKSIHYBXOJSBP-YNJARDAQSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.2
MW (Da)
-1.24
ALogP
14
HBA
7
HBD
279.1
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-1 CHEMBL2195 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| S-adenosylmethionine synthase isoform type-2 CHEMBL2838 | Ki | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-1 | Ki | = | 15000.0 | nM | 4.82 | Inhibitory constant against rat liver Methionine adenosyltransferase I | 3950912 |
| S-adenosylmethionine synthase isoform type-2 | Ki | = | 75000.0 | nM | 4.12 | Inhibitory constant against rat kidney Methionine adenosyltransferase II | 3950912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6292418 | 10.1021/jm00352a016 | Unchecked | 3 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthetase (MAT 1 and MAT 2) | 3 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthase isoform type-1 | 2 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 6292418 | 10.1021/jm00352a016 | Adenylate kinase 2, mitochondrial | 1 |
| 6292418 | 10.1021/jm00352a016 | Adenylate kinase isoenzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine