Compound Detail
CHEMBL4074074
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4074074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBJGVYJTQHCOAH-KTIGORNTSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1667.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.45
IC50 1 meas. best 6.15
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 8.45 | 8.45 | 3.5 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 7.52 | 7.52 | 30.2 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.06 | 7.06 | 87.1 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 6.33 | 6.33 | 467.7 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.15 | 6.15 | 708.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 3.548 | nM | 8.45 | Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell m... | 29605997 |
| Melanocyte-stimulating hormone receptor | Ki | = | 30.2 | nM | 7.52 | Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cel... | 29605997 |
| Melanocortin receptor 4 | EC50 | = | 87.1 | nM | 7.06 | Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell ... | 29605997 |
| Melanocortin receptor 3 | EC50 | = | 467.74 | nM | 6.33 | Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell m... | 29605997 |
| Melanocortin receptor 5 | IC50 | = | 707.95 | nM | 6.15 | Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cel... | 29605997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 4 | 6 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocyte-stimulating hormone receptor | 4 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 3 | 4 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 5 | 2 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Unchecked | 1 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine