Compound Detail
CHEMBL4749279
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CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4749279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQWWPGFZOFJMCP-DCKQJDKTSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
5223.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.92
IC50 3 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucagon-like peptide 1 receptor CHEMBL5862 | EC50 | 9.92 | 9.92 | 0.1 | 1 |
| Glucagon-like peptide 1 receptor CHEMBL1784 | EC50 | 9.62 | 9.62 | 0.2 | 1 |
| Glucagon-like peptide 1 receptor CHEMBL1784 | IC50 | 7.56 | 7.56 | 27.5 | 1 |
| Glucagon receptor CHEMBL4720 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Neuropeptide Y receptor type 2 CHEMBL4018 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL4777 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.1 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 2.083 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucagon-like peptide 1 receptor | EC50 | = | 0.12 | nM | 9.92 | Agonist activity at rat GLP-1R expressed in HEK293 cells assessed as stimulation... | 33449689 |
| Glucagon-like peptide 1 receptor | EC50 | = | 0.24 | nM | 9.62 | Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulati... | 33449689 |
| Glucagon-like peptide 1 receptor | IC50 | = | 27.5 | nM | 7.56 | Displacement of GLP-1-red from human GLP-1R expressed in CHO-K1 cells by fluores... | 33449689 |
| Glucagon receptor | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at rat glucagon receptor expressed in HEK293 cells assessed as ... | 33449689 |
| Neuropeptide Y receptor type 2 | IC50 | = | 32.0 | nM | 7.5 | Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition... | 33449689 |
| Neuropeptide Y receptor type 1 | IC50 | = | 41.0 | nM | 7.39 | Agonist activity at human NPY1R expressed in HEK293 cells assessed as inhibition... | 33449689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33449689 | 10.1021/acs.jmedchem.0c01783 | ADMET | 3 |
| 33449689 | 10.1021/acs.jmedchem.0c01783 | Glucagon-like peptide 1 receptor | 3 |
| 33449689 | 10.1021/acs.jmedchem.0c01783 | Neuropeptide Y receptor type 2 | 1 |
| 33449689 | 10.1021/acs.jmedchem.0c01783 | Neuropeptide Y receptor type 1 | 1 |
| 33449689 | 10.1021/acs.jmedchem.0c01783 | Glucagon receptor | 1 |
Data from ChEMBL 36 via Core Engine