Compound Detail
CHEMBL226574
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CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
Basic Information
| ChEMBL ID | CHEMBL226574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUHZTEMPQQZPNB-MRXNPFEDSA-N |
1
Targets
3
Activities
1
Assay Types
13
PK Parameters
7
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.86
ALogP
8
HBA
1
HBD
83.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | IC50 | 8.7 | 8.52 | 2.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1200.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.667 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 13.83 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| F | 83.0 | % | Canis lupus familiaris |
| F | 12.0 | % | Macaca mulatta |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 2.7 | hr | Canis lupus familiaris |
| T1/2 | 3.2 | hr | Macaca mulatta |
| T1/2 | 3.8 | hr | 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 | = | 2.0 | nM | 8.7 | Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ inf... | 17585751 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2... | 17585751 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 3.7 | nM | 8.43 | Antagonist activity at rat TRPV1 | 34591488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17585751 | 10.1021/jm070191h | Rattus norvegicus | 14 |
| 17585751 | 10.1021/jm070191h | Canis familiaris | 4 |
| 17585751 | 10.1021/jm070191h | Rhesus monkey | 4 |
| 17585751 | 10.1021/jm070191h | No relevant target | 3 |
| 17585751 | 10.1021/jm070191h | Transient receptor potential cation channel subfamily V member 1 | 2 |
| 34591488 | 10.1021/acs.jmedchem.1c01215 | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 34591488 | 10.1021/acs.jmedchem.1c01215 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine