Compound Detail
CHEMBL2237191
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CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1CC[C@@]2(C)O
Basic Information
| ChEMBL ID | CHEMBL2237191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNOYOAVSOVORHF-RTTMARRMSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
1.11
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileum CHEMBL613633 | IC50 | 9.07 | 8.065 | 0.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileum | IC50 | = | 0.844 | nM | 9.07 | Antispasmodic activity in rat ileum assessed as inhibition of spontaneous contra... | - |
| Ileum | IC50 | = | 14.4 | nM | 7.84 | Antispasmodic activity in rat ileum assessed as inhibition of barium chloride-in... | - |
| Ileum | IC50 | = | 19.7 | nM | 7.71 | Antispasmodic activity in rat ileum assessed as inhibition of histamine-induced ... | - |
| Ileum | IC50 | = | 22.8 | nM | 7.64 | Antispasmodic activity in rat ileum assessed as inhibition of acetylcholine-indu... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9601-9 | Ileum | 5 |
| - | 10.1007/s00044-011-9601-9 | Jejunum | 1 |
Data from ChEMBL 36 via Core Engine