Compound Detail
CHEMBL3142249
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Cc1ccc(OC[C@H]2O[C@@H](n3cnc4c(NO)ccnc43)C[C@@H]2Oc2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3142249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLXQLOZUJIZVBJ-YTFSRNRJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.66
ALogP
8
HBA
2
HBD
90.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL2966 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 5300.0 | nM | 5.28 | Compound was tested for the inhibition of Adenosine deaminase from calf intestin... | 2066996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066996 | 10.1021/jm00111a044 | P388 | 1 |
| 2066996 | 10.1021/jm00111a044 | L1210 | 1 |
| 2066996 | 10.1021/jm00111a044 | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine