Compound Detail
CHEMBL5421885
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C[C@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5421885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDHOQEHTFUNKKJ-IMAQRSJWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
965.1
MW (Da)
-0.08
ALogP
12
HBA
12
HBD
367.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
Ki 3 meas. best 9.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 9.99 | 9.99 | 0.1 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 8.95 | 8.95 | 1.1 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 0.1023 | nM | 9.99 | Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells... | 36808973 |
| Melanocortin receptor 4 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assess... | 36808973 |
| Melanocyte-stimulating hormone receptor | Ki | = | 1.122 | nM | 8.95 | Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells... | 36808973 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assess... | 36808973 |
| Melanocortin receptor 3 | Ki | = | 79.43 | nM | 7.1 | Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells... | 36808973 |
| Melanocortin receptor 3 | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assess... | 36808973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocyte-stimulating hormone receptor | 2 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocortin receptor 3 | 2 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocortin receptor 4 | 2 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine