Compound Detail
CHEMBL475845
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](CS(=O)(=O)O)C(C)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
Basic Information
| ChEMBL ID | CHEMBL475845 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YWMWRRNNRCIAAJ-WGPXQLEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
0.37
ALogP
7
HBA
5
HBD
187.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T98G CHEMBL614775 | IC50 | 7.9 | 7.9 | 12.5 | 1 |
| Galanin receptor type 1 CHEMBL5504 | IC50 | 7.69 | 7.69 | 20.4 | 1 |
| Galanin receptor type 2 CHEMBL5577 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T98G | IC50 | = | 12.5 | nM | 7.9 | Inhibition of [3H]glycine uptake in human T98G cells | 19013063 |
| Galanin receptor type 1 | IC50 | = | 20.4 | nM | 7.69 | Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in afric... | 19013063 |
| Galanin receptor type 2 | IC50 | = | 2260.0 | nM | 5.65 | Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in afric... | 19013063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19013063 | 10.1016/j.bmcl.2008.10.104 | T98G | 1 |
| 19013063 | 10.1016/j.bmcl.2008.10.104 | Galanin receptor type 1 | 1 |
| 19013063 | 10.1016/j.bmcl.2008.10.104 | Galanin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine