Compound Detail
CHEMBL52812
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CCO/C(O)=C1\C(COCCn2nncc2C(N)=O)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL52812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXJRYPMWRPHLKA-FCDQGJHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.4
MW (Da)
3.19
ALogP
10
HBA
2
HBD
151.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 15.85 | nM | 7.8 | Concentration required to block Ca+2-induced contraction of K+ depolarized rat a... | 2342074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2342074 | 10.1021/jm00168a041 | Rattus norvegicus | 1 |
| 2342074 | 10.1021/jm00168a041 | Cavia porcellus | 1 |
| 2342074 | 10.1021/jm00168a041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine