Compound Detail
CHEMBL434063
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CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL434063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTQMRBZOBKYXCG-MHZLTWQESA-N |
19
Targets
60
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.94
ALogP
6
HBA
2
HBD
91.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 22 meas. best 8.83
IC50 19 meas. best 5.53
Ki 19 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 10.3 | 8.57 | 0.0 | 7 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.83 | 7.72 | 1.5 | 18 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 7.89 | 7.8867 | 13.0 | 3 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.95 | 5.95 | 1131.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.53 | 5.53 | 2953.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.49 | 5.49 | 3209.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Progesterone receptor CHEMBL1909044 | Ki | 5.4 | 5.4 | 3994.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 5.32 | 5.32 | 4836.0 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | Ki | 5.26 | 5.26 | 5455.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.13 | 4.92 | 7450.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.1 | 5.0333 | 7943.3 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.09 | 5.09 | 8093.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.06 | 5.06 | 8730.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.04 | 5.04 | 9086.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 4.97 | 4.97 | 10767.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.96 | 4.96 | 10896.0 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 4.96 | 4.96 | 10910.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.87 | 4.87 | 13551.0 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 4.84 | 4.84 | 14509.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 4.84 | 4.84 | 14318.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 4.83 | 4.83 | 14966.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 4.78 | 4.78 | 16564.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 4.7 | 4.7 | 19903.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.68 | 4.68 | 20915.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 4.66 | 4.66 | 22080.0 | 1 |
| Progesterone receptor CHEMBL1909044 | IC50 | 4.51 | 4.51 | 30622.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 4.43 | 4.43 | 37254.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 4.4 | 4.4 | 39975.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 4.39 | 4.39 | 40308.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 4.26 | 4.26 | 55300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16525.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836620 | 10.1021/jm9804127 | Peroxisome proliferator-activated receptor gamma | 9 |
| 37077388 | 10.1021/acsmedchemlett.2c00511 | Peroxisome proliferator-activated receptor gamma | 7 |
| 24462665 | 10.1016/j.bmcl.2014.01.004 | Rattus norvegicus | 5 |
| 9836620 | 10.1021/jm9804127 | Mus musculus | 4 |
| 9836620 | 10.1021/jm9804127 | Rattus norvegicus | 4 |
| 20079636 | 10.1016/j.bmcl.2009.12.107 | Rattus norvegicus | 4 |
| 20079636 | 10.1016/j.bmcl.2009.12.107 | Peroxisome proliferator-activated receptor gamma | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 9836620 | 10.1021/jm9804127 | Peroxisome proliferator-activated receptor alpha | 3 |
| 31806266 | 10.1016/j.bmc.2019.115226 | Peroxisome proliferator-activated receptor gamma | 3 |
| 22582973 | 10.1021/jm300068n | Peroxisome proliferator-activated receptor gamma | 3 |
| 34922307 | 10.1016/j.bmc.2021.116564 | Peroxisome proliferator-activated receptor gamma | 3 |
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 3 |
| 9836620 | 10.1021/jm9804127 | Peroxisome proliferator-activated receptor delta | 3 |
| 16680159 | 10.1038/nchembio790 | Peroxisome proliferator-activated receptor gamma | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 10691680 | 10.1021/jm990554g | Peroxisome proliferator-activated receptor delta | 2 |
| 10691680 | 10.1021/jm990554g | Peroxisome proliferator-activated receptor gamma | 2 |
| 10691680 | 10.1021/jm990554g | Peroxisome proliferator-activated receptor alpha | 2 |
Data from ChEMBL 36 via Core Engine