Compound Detail
CHEMBL4579838
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4579838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFMJTMOXMDVUHG-UIOOFZCWSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.28
ALogP
6
HBA
0
HBD
80.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 140.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| MRT | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-... | 31413810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31413810 | 10.1021/acsmedchemlett.9b00274 | ADMET | 4 |
| 31413810 | 10.1021/acsmedchemlett.9b00274 | Transient receptor potential cation channel subfamily V member 4 | 1 |
| 31413810 | 10.1021/acsmedchemlett.9b00274 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine