Compound Detail
CHEMBL2093043
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2093043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMXOHSDXUQEUSF-RZBSXSLJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
-2.06
ALogP
11
HBA
6
HBD
208.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-L-isoaspartate(D-aspartate) O-methyltransferase CHEMBL4240 | Ki | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-L-isoaspartate(D-aspartate) O-methyltransferase | Ki | = | 54000.0 | nM | 4.27 | Kinetic constant was measured for Protein Methylase II of Leishmania donovani pr... | 1732534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732534 | 10.1021/jm00079a007 | Leishmania donovani | 2 |
| 1732534 | 10.1021/jm00079a007 | Protein-L-isoaspartate(D-aspartate) O-methyltransferase | 2 |
Data from ChEMBL 36 via Core Engine