Compound Detail
CHEMBL4588158
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CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL4588158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNJVKNXKMLRURB-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.68
ALogP
7
HBA
0
HBD
93.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 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 4 CHEMBL3119 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.031 | - | Rattus norvegicus |
| MRT | 1.6 | 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 | = | 3.1 | nM | 8.51 | 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 | 3 |
| 31413810 | 10.1021/acsmedchemlett.9b00274 | Transient receptor potential cation channel subfamily V member 4 | 1 |
Data from ChEMBL 36 via Core Engine