Compound Detail
CHEMBL3099608
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COc1cc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3099608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVYDDDOENZEUAG-OAQYLSRUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
5.11
ALogP
5
HBA
3
HBD
79.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.0
Ki 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 0.99 | nM | 9.0 | Agonist activity at human TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake... | 24321344 |
| Transient receptor potential cation channel subfamily V member 1 | Ki | = | 3.06 | nM | 8.51 | Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by... | 24321344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24321344 | 10.1016/j.bmcl.2013.10.064 | Transient receptor potential cation channel subfamily V member 1 | 3 |
Data from ChEMBL 36 via Core Engine