Compound Detail
CHEMBL431512
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Basic Information
| ChEMBL ID | CHEMBL431512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QESZLMISFJBLOC-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207705 |
| Active Moiety | CHEMBL1207705 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
1.70
ALogP
6
HBA
3
HBD
99.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL2966 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.63 | 4.63 | 23500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 2400.0 | nM | 5.62 | Inhibitory activity against calf intestinal Adenosine deaminase (ADA) | 10780907 |
| Unchecked | Ki | = | 23500.0 | nM | 4.63 | Inhibitory activity against porcine heart Adenylate deaminase (AMPDA) | 10780907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780907 | 10.1021/jm990448e | Unchecked | 1 |
| 10780907 | 10.1021/jm990448e | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine