Compound Detail
CHEMBL125208
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COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL125208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXTSBUJREHUEJZ-OAQYLSRUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.14
ALogP
7
HBA
3
HBD
124.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | Ki | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 57.0 | nM | 7.24 | Inhibition of human adenosine deaminase (ADA) | 15239652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15239652 | 10.1021/jm0306374 | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine