Compound Detail
CHEMBL104176
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Basic Information
| ChEMBL ID | CHEMBL104176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTWMJDPXJLVBRO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
332.2
MW (Da)
5.19
ALogP
2
HBA
2
HBD
54.0
PSA (Ų)
0.68
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Ki 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Schistosoma japonicum CHEMBL612644 | IC50 | 4.65 | 4.65 | 22600.0 | 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 1 | Ki | = | 17.0 | nM | 7.77 | Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 ... | 15149643 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 170.0 | nM | 6.77 | Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HE... | 15149643 |
| Schistosoma japonicum | IC50 | = | 22600.0 | nM | 4.65 | Antischistosomal activity against juvenile stage of Schistosoma japonicum after ... | 26856921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149643 | 10.1016/s0960-894x(04)00533-5 | Transient receptor potential cation channel subfamily V member 1 | 2 |
| 26856921 | 10.1016/j.bmcl.2016.01.075 | Schistosoma japonicum | 2 |
Data from ChEMBL 36 via Core Engine