Compound Detail
CHEMBL2425550
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C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL2425550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTWRWAXRRYWFLI-IHCAOMGNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
5.05
ALogP
10
HBA
2
HBD
135.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.73
Ki 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | EC50 | 8.73 | 8.73 | 1.8 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23981530 | 10.1016/j.ejmech.2013.07.042 | Transient receptor potential cation channel subfamily V member 1 | 6 |
Data from ChEMBL 36 via Core Engine