Compound Detail
CHEMBL5201462
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O=c1[nH]cnc2c1ncn2C[C@H](COCP(=O)([O-])[O-])OCC(O)CO.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5201462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGTCVOZBAGOCJI-DPHXLZRASA-L |
| Parent Compound | CHEMBL5222565 |
| Active Moiety | CHEMBL5222565 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
378.3
MW (Da)
-1.99
ALogP
9
HBA
5
HBD
180.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.62 | 5.335 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2400.0 | nM | 5.62 | Inhibition of His-tagged Trypanosoma brucei HGPRT1 expressed in Escherichia coli... | 35175749 |
| Unchecked | Ki | = | 9000.0 | nM | 5.05 | Inhibition of His-tagged Trypanosoma brucei HGXPRT expressed in Escherichia coli... | 35175749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Unchecked | 4 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | NHDF | 1 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine