Compound Detail
CHEMBL48981
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL48981 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ORFISQWLBSTJAE-KTHKBMNISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
660.8
MW (Da)
-0.06
ALogP
8
HBA
8
HBD
255.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.55
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Neurotensin receptor CHEMBL2111438 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | IC50 | = | 19.0 | nM | 7.72 | Compound was evaluated for the binding affinity against human neurotensin recept... | 10743946 |
| Neurotensin receptor | Ki | = | 28.0 | nM | 7.55 | Binding ability to compete with [125I]Tyr3-NT (0.15 nM) for human NT receptors c... | 10498212 |
| Unchecked | Ki | = | 73.0 | nM | 7.14 | In vitro affinity for the neurotensin receptor on mouse brain membranes. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7265123 | 10.1021/jm00136a004 | Unchecked | 3 |
| - | 10.1016/S0960-894X(00)80059-1 | Unchecked | 1 |
| - | 10.1016/S0960-894X(00)80059-1 | Mus musculus | 1 |
| 10743946 | 10.1016/s0960-894x(00)00018-4 | Neurotensin receptor type 1 | 1 |
| 10579853 | 10.1021/jm9903444 | Neurotensin receptor type 1 | 1 |
| 10498212 | 10.1016/s0960-894x(99)00420-5 | Neurotensin receptor | 1 |
| 915901 | 10.1021/jm00221a011 | Rattus norvegicus | 1 |
| 915901 | 10.1021/jm00221a011 | Unchecked | 1 |
| 915901 | 10.1021/jm00221a011 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine