Compound Detail
CHEMBL4459940
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Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cc1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4459940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTSLZXLWTOUPMV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596059 |
| Active Moiety | CHEMBL4596059 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.32
ALogP
6
HBA
1
HBD
63.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL2775 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 527.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1000.0 | mL.min-1.kg-1 | 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 | = | 0.85 | nM | 9.07 | Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2... | 31327678 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of rat 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 | Transient receptor potential cation channel subfamily V member 4 | 2 |
| 31327678 | 10.1016/j.bmc.2019.05.041 | No relevant target | 2 |
| 31327678 | 10.1016/j.bmc.2019.05.041 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine