Compound Detail
CHEMBL3115246
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5C(=O)O)cc4)c3c2)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3115246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNXIZFQKYVDFSR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
8.22
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.19
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity at human AT1 receptor expressed in CHO cells measured after ... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 640.0 | nM | 6.19 | Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene ass... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1390.0 | nM | 5.86 | Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene ass... | 24462665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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