Compound Detail
CHEMBL4101768
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Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5COCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1
Basic Information
| ChEMBL ID | CHEMBL4101768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXFIPDSZKYQWDF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
4.56
ALogP
11
HBA
1
HBD
109.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL2775 | IC50 | 8.36 | 8.36 | 4.4 | 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 | = | 0.19 | nM | 9.72 | Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed... | 28284871 |
| Unchecked | IC50 | = | 0.73 | nM | 9.14 | Antagonist activity at recombinant guinea pig TRPV4 expressed in CHOK1 cells ass... | 28284871 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 4.4 | nM | 8.36 | 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 | Rattus norvegicus | 5 |
| 28284871 | 10.1016/j.bmc.2017.02.047 | Cavia porcellus | 4 |
| 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 |
| 28284871 | 10.1016/j.bmc.2017.02.047 | Transient receptor potential cation channel subfamily V member 1 | 1 |
Data from ChEMBL 36 via Core Engine