Compound Detail
CHEMBL4450094
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COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN3CCN(C)CC3)s2)c1.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4450094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQKJPLKCWQEFLG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597370 |
| Active Moiety | CHEMBL4597370 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.26
ALogP
7
HBA
1
HBD
66.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 5.77 | 5.77 | 1700.0 | 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 4 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2... | 31327678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31327678 | 10.1016/j.bmc.2019.05.041 | No relevant target | 2 |
| 31327678 | 10.1016/j.bmc.2019.05.041 | Transient receptor potential cation channel subfamily V member 4 | 1 |
Data from ChEMBL 36 via Core Engine