Compound Detail
CHEMBL508380
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL508380 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KIUIXEPJBSCRHW-VRBLGLBQSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
838.0
MW (Da)
1.89
ALogP
9
HBA
10
HBD
326.5
PSA (Ų)
0.02
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.82
IC50 1 meas. best 6.85
Ki 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.82 | 6.82 | 151.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 105.0 | nM | 6.98 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | IC50 | = | 140.0 | nM | 6.85 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | EC50 | = | 151.0 | nM | 6.82 | Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellu... | 19290594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19290594 | 10.1021/jm801072v | Serum | 4 |
| 19290594 | 10.1021/jm801072v | Neurotensin receptor type 1 | 4 |
| 19290594 | 10.1021/jm801072v | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine