Compound Detail
CHEMBL4077790
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Cc1nn(C)cc1-c1nsc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
Basic Information
| ChEMBL ID | CHEMBL4077790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MICKHMFMLIDUHK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
3.69
ALogP
11
HBA
1
HBD
117.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL2775 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at recombinant guinea pig TRPV4 expressed in CHOK1 cells ass... | 28284871 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 6.2 | nM | 8.21 | Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed... | 28284871 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed a... | 28284871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284871 | 10.1016/j.bmc.2017.02.047 | Transient receptor potential cation channel subfamily V member 4 | 2 |
| 28284871 | 10.1016/j.bmc.2017.02.047 | Unchecked | 1 |
| 28284871 | 10.1016/j.bmc.2017.02.047 | Liver | 1 |
Data from ChEMBL 36 via Core Engine