Compound Detail
CHEMBL2314934
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N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL2314934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSZPDQXDEPKPTE-JOCHJYFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
-0.10
ALogP
8
HBA
10
HBD
227.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor 1 CHEMBL3753 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor 1 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte as... | 23320429 |
| Glutamate NMDA receptor; Grin1/Grin2a | IC50 | = | 2060.0 | nM | 5.69 | Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed ... | 23320429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23320429 | 10.1021/jm301602d | Unchecked | 1 |
| 23320429 | 10.1021/jm301602d | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 23320429 | 10.1021/jm301602d | Glutamate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine