Compound Detail
CHEMBL1766946
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CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1766946 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PEVVEVBJTIOKHZ-KQVJOYMNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
775.0
MW (Da)
0.97
ALogP
10
HBA
8
HBD
263.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.37
EC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Neurotensin receptor type 2 CHEMBL2514 | EC50 | 6.23 | 6.23 | 590.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 2 | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells | 21446649 |
| Neurotensin receptor type 2 | EC50 | = | 590.0 | nM | 6.23 | Agonist activity at human NTS2 receptor expressed in HEK293 cells assessed as in... | 21446649 |
| Neurotensin receptor type 1 | Ki | = | 32000.0 | nM | 4.5 | Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells | 21446649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21446649 | 10.1021/jm200006c | Neurotensin receptor type 2 | 3 |
| 21446649 | 10.1021/jm200006c | Unchecked | 1 |
| 21446649 | 10.1021/jm200006c | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine