Compound Detail
CHEMBL3086356
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COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)cc1C(C)C
Basic Information
| ChEMBL ID | CHEMBL3086356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTGHVQLCWVPIKL-FWCFWDTMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
959.1
MW (Da)
4.65
ALogP
15
HBA
5
HBD
226.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 0.98 | nM | 9.01 | Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells | 24160350 |
| Neurotensin receptor type 2 | Ki | = | 69.0 | nM | 7.16 | Displacement of [3H]NT(8 to 13) from human NTS2 receptor expressed in HEK293 cel... | 24160350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24160350 | 10.1021/jm401491e | Unchecked | 1 |
| 24160350 | 10.1021/jm401491e | Neurotensin receptor type 2 | 1 |
| 24160350 | 10.1021/jm401491e | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine