Compound Detail
CHEMBL435362
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CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CN=C(N)N
Basic Information
| ChEMBL ID | CHEMBL435362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJIABRHLFSNGBC-BTZWEUFCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
-1.36
ALogP
11
HBA
8
HBD
243.2
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ryanodine receptor 1 CHEMBL3288 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ryanodine receptor 1 | IC50 | = | 1.8 | nM | 8.74 | Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit s... | 8388466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8388466 | 10.1021/jm00062a003 | Ryanodine receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine