Compound Detail
CHEMBL462830
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COc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL462830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWNZBGNWUGSPGW-NRFANRHFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
4.98
ALogP
6
HBA
2
HBD
106.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.66 | 6.66 | 220.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay | 19195889 |
| Neurotensin receptor type 1 | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as po... | 24997685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19195889 | 10.1016/j.bmcl.2009.01.024 | Neurotensin receptor type 1 | 3 |
| 24997685 | 10.1016/j.bmcl.2014.06.033 | Neurotensin receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine