Compound Detail
CHEMBL422438
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CCCCCC[C@@H]1[C@@H](O)C[n+]2cnc(N)c3ncn1c32.Cc1ccc(S(=O)(=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL422438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCQHJAUSQOYBCU-DHXVBOOMSA-N |
| Parent Compound | CHEMBL1185585 |
| Active Moiety | CHEMBL1185585 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
1.19
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL2966 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 1000.0 | nM | 6.0 | Binding affinity (Ki) at calf intestinal adenosine deaminase. | 1433220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433220 | 10.1021/jm00100a025 | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine