Compound Detail
CHEMBL266571
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CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL266571 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CPFQZWHHAOAIFM-YTTLQHOZSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
826.1
MW (Da)
0.80
ALogP
9
HBA
11
HBD
289.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.19
EC50 1 meas. best 6.7
IC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL3570 | Ki | 10.19 | 10.19 | 0.1 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 7.02 | 6.885 | 95.0 | 2 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 0.064 | nM | 10.19 | Compound was tested in vitro for its binding affinity against Neurotensin Recept... | - |
| Neurotensin receptor type 1 | Ki | = | 95.0 | nM | 7.02 | Binding affinity to human NTR1 | 19290594 |
| Neurotensin receptor type 1 | Ki | = | 180.0 | nM | 6.75 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellu... | 19290594 |
| Neurotensin receptor type 1 | IC50 | = | 240.0 | nM | 6.62 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19290594 | 10.1021/jm801072v | Serum | 4 |
| 19290594 | 10.1021/jm801072v | Neurotensin receptor type 1 | 4 |
| 19290594 | 10.1021/jm801072v | Rattus norvegicus | 2 |
| - | 10.1016/0960-894X(95)00155-M | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine