Compound Detail
CHEMBL499673
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@](C)(N)CCCCN)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL499673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIPYFXRTYYKYQC-IFSYWJDZSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
817.0
MW (Da)
0.54
ALogP
10
HBA
11
HBD
308.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
EC50 1 meas. best 8.19
IC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 8.19 | 8.19 | 6.4 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.0 | 7.99 | 9.9 | 2 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 6.44 | nM | 8.19 | Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellu... | 19290594 |
| Neurotensin receptor type 1 | Ki | = | 9.9 | nM | 8.0 | Binding affinity to human NTR1 | 19290594 |
| Neurotensin receptor type 1 | Ki | = | 10.4 | nM | 7.98 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | IC50 | = | 13.9 | nM | 7.86 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 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