Compound Detail
CHEMBL3356855
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COc1cccc(OC)c1-c1nc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nc2ccc(Cl)cc12
Basic Information
| ChEMBL ID | CHEMBL3356855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIUILTGHMZTVGS-NRFANRHFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.9
MW (Da)
4.73
ALogP
6
HBA
2
HBD
110.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.97
Ki 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 2 CHEMBL5106 | Ki | 6.32 | 6.32 | 474.0 | 1 |
| Neurotensin receptor type 2 CHEMBL5106 | IC50 | 5.97 | 5.97 | 1067.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 2 | Ki | = | 474.0 | nM | 6.32 | Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1... | 25499438 |
| Neurotensin receptor type 2 | IC50 | = | 1067.0 | nM | 5.97 | Antagonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells ... | 25499438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25499438 | 10.1016/j.bmcl.2014.11.047 | Neurotensin receptor type 2 | 3 |
| 25499438 | 10.1016/j.bmcl.2014.11.047 | Neurotensin receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine