Compound Detail
CHEMBL258221
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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)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL258221 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JDVIBJLNEIKOTF-VDXNIVNJSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
761.0
MW (Da)
0.63
ALogP
10
HBA
9
HBD
272.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Ki 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 10.1 | 9.79 | 0.1 | 2 |
| Neurotensin receptor type 2 CHEMBL2514 | IC50 | 9.33 | 9.175 | 0.5 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | IC50 | = | 0.08 | nM | 10.1 | Inhibition of human NTR1 | 36096342 |
| Neurotensin receptor type 1 | IC50 | = | 0.33 | nM | 9.48 | Displacement of 125I-[Tyr3]-NT from human NTS1 receptor | 28368584 |
| Neurotensin receptor type 2 | IC50 | = | 0.47 | nM | 9.33 | Inhibition of human NTR2 | 36096342 |
| Neurotensin receptor type 2 | IC50 | = | 0.95 | nM | 9.02 | Displacement of 125I-[Tyr3]-NT from human NTS2 receptor | 28368584 |
| Unchecked | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]neurotensin from pig NTR1 | 18276136 |
| Neurotensin receptor type 1 | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells | 21446649 |
| Neurotensin receptor type 2 | Ki | = | 6.1 | nM | 8.21 | Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells | 21446649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18276136 | 10.1016/j.bmcl.2008.01.110 | Unchecked | 1 |
| 18276136 | 10.1016/j.bmcl.2008.01.110 | Neurotensin receptor type 1 | 1 |
| 21446649 | 10.1021/jm200006c | Unchecked | 1 |
| 21446649 | 10.1021/jm200006c | Neurotensin receptor type 1 | 1 |
| 21446649 | 10.1021/jm200006c | Neurotensin receptor type 2 | 1 |
| 28368584 | 10.1021/acs.jmedchem.6b01848 | Unchecked | 1 |
| 28368584 | 10.1021/acs.jmedchem.6b01848 | Neurotensin receptor type 1 | 1 |
| 28368584 | 10.1021/acs.jmedchem.6b01848 | Neurotensin receptor type 2 | 1 |
| 36096342 | 10.1016/j.bmcl.2022.128983 | Neurotensin receptor type 1 | 1 |
| 36096342 | 10.1016/j.bmcl.2022.128983 | Neurotensin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine