Compound Detail
CHEMBL1085289
3-(1H-TETRAZOL-5-YL)-4,4A,5,5A-TETRAHYDRO-1H-CYCLOPROPA[4,5]CYCLOPENTA[1,2-C]PYRAZOLE (STRUCTURAL MIX) Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1085289 |
| Name | 3-(1H-TETRAZOL-5-YL)-4,4A,5,5A-TETRAHYDRO-1H-CYCLOPROPA[4,5]CYCLOPENTA[1,2-C]PYRAZOLE (STRUCTURAL MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKSPRNJUDCWTID-IMJSIDKUSA-N |
2
Targets
2
Activities
2
Assay Types
20
PK Parameters
7
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
0.25
ALogP
4
HBA
2
HBD
83.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.35
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.4 | uM.hr.Kg/mg | Mus musculus |
| AUC | 1.3 | uM.hr.Kg/mg | Rattus norvegicus |
| AUC | 7.5 | uM.hr.Kg/mg | Canis lupus familiaris |
| AUC | 12.6 | uM.hr.Kg/mg | Macaca mulatta |
| CL | 61.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 25.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 13.9 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 2000.0 | nM | Mus musculus |
| Cmax | 4900.0 | nM | Rattus norvegicus |
| Cmax | 36900.0 | nM | Canis lupus familiaris |
| Cmax | 11700.0 | nM | Macaca mulatta |
| F | 97.0 | % | Mus musculus |
| F | 37.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Macaca mulatta |
| T1/2 | 2.4 | hr | Mus musculus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Canis lupus familiaris |
| T1/2 | 7.3 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of for... | 20363624 |
| Molecular identity unknown | IC50 | = | 90.0 | nM | 7.05 | Antidyslipidemic activity in human adipocytes assessed as inhibition of isoprote... | 20363624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Mus musculus | 10 |
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Rattus norvegicus | 6 |
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Canis familiaris | 6 |
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Rhesus monkey | 6 |
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Hydroxycarboxylic acid receptor 2 | 3 |
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Molecular identity unknown | 2 |
| 20363624 | 10.1016/j.bmcl.2010.03.062 | Hydroxycarboxylic acid receptor 3 | 2 |
Data from ChEMBL 36 via Core Engine