Compound Detail
CHEMBL2310906
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CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2310906 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RTIRQTFTSPTYEP-QMBHAVLVSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
831.0
MW (Da)
-0.76
ALogP
10
HBA
12
HBD
335.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.29 | 5.994 | 5.1 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 5.1 | nM | 8.29 | Activity at wild type human NTR1 expressed in HEK293 cells assessed as increase ... | 18809332 |
| Neurotensin receptor type 1 | Ki | = | 1400.0 | nM | 5.85 | In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1 | 15481995 |
| Neurotensin receptor type 1 | Ki | = | 4100.0 | nM | 5.39 | Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 I329G mutant e... | 18809332 |
| Neurotensin receptor type 1 | Ki | = | 5100.0 | nM | 5.29 | Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells | 18809332 |
| Neurotensin receptor type 1 | Ki | = | 7100.0 | nM | 5.15 | Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 YIS328-330AAA ... | 18809332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18809332 | 10.1016/j.bmc.2008.08.051 | Neurotensin receptor type 1 | 6 |
| 15481995 | 10.1021/jm049644y | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine