Compound Detail
CHEMBL272682
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Basic Information
| ChEMBL ID | CHEMBL272682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPGOCTLAUAHUQO-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
254.2
MW (Da)
2.87
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.78
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mushroom tyrosinase CHEMBL6066154 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 5.78 | 5.432 | 1659.6 | 5 |
| Thoracic aorta CHEMBL2367449 | IC50 | 4.93 | 4.93 | 11749.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mushroom tyrosinase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of mushroom tyrosinase using L-Dopa as substrate preincubated for 10 ... | 33610011 |
| Aorta | EC50 | = | 1659.59 | nM | 5.78 | Vasorelaxant activity against U46619-induced contraction in endothelium-intact S... | 18307286 |
| Aorta | EC50 | = | 3162.28 | nM | 5.5 | Vasorelaxant activity against U46619-induced contraction in endothelium-denuded ... | 18307286 |
| Aorta | EC50 | = | 4677.35 | nM | 5.33 | Vascular activity in KPSS precontracted Sprague-Dawley rat thoracic aorta assess... | 18307286 |
| Aorta | EC50 | = | 5128.61 | nM | 5.29 | Vasorelaxant activity against KCl-induced contraction in endothelium-intact Spra... | 18307286 |
| Aorta | EC50 | = | 5495.41 | nM | 5.26 | Vasorelaxant activity against KCl-induced contraction in endothelium-denuded Spr... | 18307286 |
| Thoracic aorta | IC50 | = | 11748.98 | nM | 4.93 | Vasorelaxant activity in Sprague-Dawley rat thoracic aorta with intact endotheli... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307286 | 10.1021/jm070352h | Aorta | 13 |
| - | 10.1039/C0MD00240B | Thoracic aorta | 3 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Melanocyte-stimulating hormone receptor | 2 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Adrenocorticotropic hormone receptor | 2 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Melanocortin receptor 3 | 2 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Melanocortin receptor 4 | 2 |
| 33610011 | 10.1016/j.bmc.2021.116057 | Mushroom tyrosinase | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Parathyroid hormone/parathyroid hormone-related peptide receptor | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Adenosine receptor A3 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Adenosine receptor A2a | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Adenosine receptor A1 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | D(1B) dopamine receptor | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | D(1A) dopamine receptor | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Muscarinic acetylcholine receptor M1 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Melanin-concentrating hormone receptor 1 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Orexin receptor type 2 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | 5-hydroxytryptamine receptor 2C | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Neuromedin-U receptor 1 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Melanocortin receptor 5 | 1 |
| 25262941 | 10.1016/j.bmc.2014.08.038 | Neuromedin-U receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine