Compound Detail
CHEMBL3115243
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CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3115243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQDQFMDOSNUTKL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
7.15
ALogP
7
HBA
1
HBD
89.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at human AT1 receptor expressed in CHO cells measured after ... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene ass... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 130.0 | nM | 6.89 | 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