Compound Detail
CHEMBL118357
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O=CN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL118357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXEYMOUSTWPDDB-FUIMDIGMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.3
MW (Da)
-3.45
ALogP
10
HBA
7
HBD
243.7
PSA (Ų)
0.06
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylosuccinate synthetase isozyme 2 CHEMBL4875 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylosuccinate synthetase isozyme 2 | IC50 | = | 43.0 | nM | 7.37 | Inhibitory concentration against Adenylosuccinate synthetase | 15214773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214773 | 10.1021/jm040031v | Adenylosuccinate synthetase isozyme 2 | 1 |
Data from ChEMBL 36 via Core Engine