Compound Detail
CHEMBL501575
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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@@](C)(N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL501575 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FYTRFSIZPLTNQE-UENKEETCSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
831.0
MW (Da)
-0.71
ALogP
10
HBA
13
HBD
344.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.11
IC50 1 meas. best 8.19
Ki 1 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 4.87 | nM | 8.31 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | IC50 | = | 6.5 | nM | 8.19 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | EC50 | = | 7.76 | nM | 8.11 | 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 | 3 |
| 19290594 | 10.1021/jm801072v | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine