Compound Detail
CHEMBL2372106
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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](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2372106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIMKLZHPVRXKRP-UBFYEMQFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
795.0
MW (Da)
3.39
ALogP
8
HBA
7
HBD
220.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL3027 | Ki | 6.93 | 6.925 | 117.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 117.0 | nM | 6.93 | Neurotensin receptor binding affinity by displacement of [3H]- neurotensin | - |
| Neurotensin receptor type 1 | Ki | = | 120.0 | nM | 6.92 | Binding affinity against rat neurotensin receptor. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81014-3 | Mus musculus | 5 |
| - | 10.1016/S0960-894X(00)80282-6 | Mus musculus | 2 |
| - | 10.1016/S0960-894X(01)81014-3 | Neurotensin receptor type 1 | 1 |
| - | 10.1016/S0960-894X(01)81014-3 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)81014-3 | Kappa-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)81014-3 | Delta-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(00)80282-6 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine