Compound Detail
CHEMBL344337
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CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL344337 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZUADVYNSAVMKLJ-CUICDERCSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
859.0
MW (Da)
-0.93
ALogP
10
HBA
13
HBD
347.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.89
EC50 1 meas. best 8.72
IC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL3570 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 0.13 | nM | 9.89 | Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonat... | - |
| Neurotensin receptor type 1 | Ki | = | 1.81 | nM | 8.74 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | EC50 | = | 1.89 | nM | 8.72 | Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellu... | 19290594 |
| Neurotensin receptor type 1 | IC50 | = | 2.42 | nM | 8.62 | 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 | 3 |
| 19290594 | 10.1021/jm801072v | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(00)80698-8 | Neurotensin receptor type 1 | 1 |
| 10579853 | 10.1021/jm9903444 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine