Compound Detail
CHEMBL5420374
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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](CCON=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5420374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEYKXBYFHNTEPF-VNPODFCCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
819.0
MW (Da)
-1.98
ALogP
11
HBA
11
HBD
358.3
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.26
EC50 1 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 9.13 | 9.13 | 0.7 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 0.74 | nM | 9.13 | Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-me... | 37094450 |
| Neurotensin receptor type 1 | Ki | = | 5.5 | nM | 8.26 | Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibiti... | 37094450 |
| Neurotensin receptor type 2 | Ki | = | 5.6 | nM | 8.25 | Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibiti... | 37094450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37094450 | 10.1016/j.ejmech.2023.115386 | No relevant target | 4 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | Neurotensin receptor type 1 | 3 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | ADMET | 2 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | Neurotensin receptor type 2 | 1 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | Unchecked | 1 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | HepG2 | 1 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | MDA-MB-231 | 1 |
| 37094450 | 10.1016/j.ejmech.2023.115386 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine