Compound Detail
CHEMBL172313
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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL172313 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SNRZRTRNGQJTPZ-BCAOEVRMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
774.9
MW (Da)
-2.55
ALogP
10
HBA
11
HBD
349.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL3570 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 4.5 | nM | 8.35 | Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonat... | - |
| Neurotensin receptor type 2 | Ki | = | 63.0 | nM | 7.2 | Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells | 21446649 |
| Neurotensin receptor type 1 | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells | 21446649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80698-8 | Neurotensin receptor type 1 | 2 |
| 21446649 | 10.1021/jm200006c | Unchecked | 1 |
| 21446649 | 10.1021/jm200006c | Neurotensin receptor type 2 | 1 |
| 21446649 | 10.1021/jm200006c | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine