Compound Detail
CHEMBL463227
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COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL463227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQUSYVORYNBGLG-HXUWFJFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
4.99
ALogP
7
HBA
2
HBD
115.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.01 | 6.01 | 986.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 986.0 | nM | 6.01 | Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay | 19195889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19195889 | 10.1016/j.bmcl.2009.01.024 | Neurotensin receptor type 1 | 3 |
Data from ChEMBL 36 via Core Engine