Compound Detail
CHEMBL4204422
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CCN(CC)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4204422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SASONORBLLZQOA-ZAHVXGADSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
765.0
MW (Da)
3.46
ALogP
10
HBA
9
HBD
258.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor 1 CHEMBL3753 | IC50 | 8.1 | 7.655 | 8.0 | 2 |
| Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680 | IC50 | 5.96 | 5.94 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of rat GluA1 flip isoform expressed in Xenopus laevis oocytes assesse... | 30125106 |
| Glutamate receptor 1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of rat GluA1 flip isoform expressed in Xenopus laevis oocytes assesse... | 30125106 |
| Glutamate NMDA receptor; Grin1/Grin2a | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as ... | 30125106 |
| Glutamate NMDA receptor; Grin1/Grin2a | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as ... | 30125106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30125106 | 10.1021/acs.jmedchem.8b00756 | Glutamate NMDA receptor; Grin1/Grin2a | 5 |
| 30125106 | 10.1021/acs.jmedchem.8b00756 | Glutamate receptor 1 | 4 |
Data from ChEMBL 36 via Core Engine