Compound Detail
CHEMBL139727
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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](CCCNCCNCCN)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL139727 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MSKWRWNESOYWSP-OBXVVNIGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
730.9
MW (Da)
1.15
ALogP
10
HBA
8
HBD
264.0
PSA (Ų)
0.03
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | IC50 | = | 8.8 | nM | 8.06 | Compound was evaluated for the binding affinity against human neurotensin recept... | 10743946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10743946 | 10.1016/s0960-894x(00)00018-4 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine