Compound Detail
CHEMBL4084386
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
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4084386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASVPOLVJNKXRRI-NNTZBWPESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1757.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.46
Ki 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 5.46 | 5.46 | 3467.4 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 4.77 | 4.77 | 16982.4 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 4.33 | 4.33 | 46773.5 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 4.16 | 4.16 | 69183.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 3467.37 | nM | 5.46 | Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell m... | 29605997 |
| Melanocyte-stimulating hormone receptor | Ki | = | 16982.44 | nM | 4.77 | Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cel... | 29605997 |
| Melanocortin receptor 4 | EC50 | = | 46773.51 | nM | 4.33 | Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell ... | 29605997 |
| Melanocortin receptor 4 | Ki | = | 69183.1 | nM | 4.16 | Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cel... | 29605997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 4 | 5 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocyte-stimulating hormone receptor | 4 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 5 | 2 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 3 | 2 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine