Compound Detail
CHEMBL231225
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O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
Basic Information
| ChEMBL ID | CHEMBL231225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCSZKXVLNDMKDL-IYBDPMFKSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
5.42
ALogP
3
HBA
3
HBD
73.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.57 | 7.57 | 26.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 541.19 | nM | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| F | 46.0 | % | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| Vd | 2.1 | L.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 1 | IC50 | = | 26.9 | nM | 7.57 | Antagonist activity at human TRPV1 receptor by calcium influx assay | 17583335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17583335 | 10.1021/jm070276i | Rattus norvegicus | 6 |
| 17583335 | 10.1021/jm070276i | Liver microsomes | 2 |
| 17583335 | 10.1021/jm070276i | Plasma | 2 |
| 17583335 | 10.1021/jm070276i | No relevant target | 2 |
| 17583335 | 10.1021/jm070276i | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 17583335 | 10.1021/jm070276i | Canis familiaris | 1 |
| 17583335 | 10.1021/jm070276i | Adenosine receptor A3 | 1 |
| 17583335 | 10.1021/jm070276i | Translocator protein | 1 |
| 17583335 | 10.1021/jm070276i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine