Compound Detail
CHEMBL3115247
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CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3115247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRXMDDDFTLKJHL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
7.70
ALogP
7
HBA
1
HBD
90.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.6
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36325.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8011.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 78.0 | % | Rattus norvegicus |
| T1/2 | 14.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at human AT1 receptor expressed in CHO cells measured after ... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 250.0 | nM | 6.6 | Partial agonist activity at human PPARgamma expressed in CV-1 cells by reporter ... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 270.0 | nM | 6.57 | Partial agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter ... | 24462665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Rattus norvegicus | 13 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Peroxisome proliferator-activated receptor gamma | 4 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Peroxisome proliferator-activated receptor delta | 1 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Peroxisome proliferator-activated receptor alpha | 1 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine