Compound Detail
CHEMBL601678
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CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL601678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNILOFBNNHPODI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
7.28
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.05
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.05 | 6.05 | 900.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 5.77 | 5.77 | 1690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 288.0 | nM | 6.54 | Antagonist activity at human AT1 receptor expressed in CHO cells measured after ... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 900.0 | nM | 6.05 | Agonist activity at human PPARgamma expressed in african green monkey CV1 cells ... | 20079636 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 900.0 | nM | 6.05 | Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene ass... | 24462665 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1690.0 | nM | 5.77 | Agonist activity at mouse PPARgamma expressed in african green monkey CV1 cells ... | 20079636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20079636 | 10.1016/j.bmcl.2009.12.107 | Peroxisome proliferator-activated receptor gamma | 5 |
| 20079636 | 10.1016/j.bmcl.2009.12.107 | Peroxisome proliferator-activated receptor delta | 3 |
| 20079636 | 10.1016/j.bmcl.2009.12.107 | Peroxisome proliferator-activated receptor alpha | 3 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Peroxisome proliferator-activated receptor gamma | 2 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine