Compound Detail
CHEMBL330740
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CC1=NC(C)=C(C(=O)OCc2ccncc2)C(C2=C(C)SCCS2)/C1=C(\O)OCc1ccncc1
Basic Information
| ChEMBL ID | CHEMBL330740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYPALGXDIDDMDF-NJNXFGOHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.58
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 8700.0 | nM | 5.06 | Calcium antagonistic activity determined by the inhibitory effect on high-potass... | 11206476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206476 | 10.1016/s0960-894x(00)00651-x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine