Compound Detail
CHEMBL3984947
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Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4C/C(=N/OCC(F)(F)F)C5)cn3)n2)s1
Basic Information
| ChEMBL ID | CHEMBL3984947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRPZHVMUTDQPOZ-LPMRMCHTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
5.72
ALogP
9
HBA
1
HBD
92.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL2775 | IC50 | 7.75 | 7.75 | 18.0 | 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 | = | 0.36 | nM | 9.44 | Antagonist activity at human TRPV4 assessed as inhibition of 4alpha-PDD-induced ... | 27634196 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at guinea pig TRPV4 assessed as inhibition of 4alpha-PDD-ind... | 27634196 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at rat TRPV4 assessed as inhibition of 4alpha-PDD-induced ac... | 27634196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27634196 | 10.1016/j.bmcl.2016.09.014 | Transient receptor potential cation channel subfamily V member 4 | 2 |
| 27634196 | 10.1016/j.bmcl.2016.09.014 | ADMET | 2 |
| 27634196 | 10.1016/j.bmcl.2016.09.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine