Compound Detail
CHEMBL4537266
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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](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4537266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQDLAHRGAQPPJE-WJSZPSLZSA-N |
| Parent Compound | CHEMBL4594723 |
| Active Moiety | CHEMBL4594723 |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1658.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.81
Kd 2 meas. best 8.17
EC50 1 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 9.43 | 9.43 | 0.4 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.81 | 8.755 | 1.5 | 2 |
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Kd | 8.17 | 7.88 | 6.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 0.3715 | nM | 9.43 | Agonist activity at human neurotensin receptor 1 expressed in CHO cells assessed... | 31938457 |
| Neurotensin receptor type 1 | Ki | = | 1.549 | nM | 8.81 | Displacement of [3H] UR-MK300 from human neurotensin receptor 1 stably expressed... | 31938457 |
| Neurotensin receptor type 1 | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-... | 31938457 |
| Neurotensin receptor type 2 | Ki | = | 3.467 | nM | 8.46 | Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells ... | 31938457 |
| Neurotensin receptor type 1 | Kd | = | 6.761 | nM | 8.17 | Binding affinity to human neurotensin receptor 1 stably expressed in CHO cells i... | 31938457 |
| Neurotensin receptor type 1 | Kd | = | 25.7 | nM | 7.59 | Binding affinity to human neurotensin receptor 1 stably expressed in CHO cells i... | 31938457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31938457 | 10.1021/acsmedchemlett.9b00462 | Neurotensin receptor type 1 | 7 |
| 31938457 | 10.1021/acsmedchemlett.9b00462 | Neurotensin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine