Compound Detail
CHEMBL500173
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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)CCCCNC(=N)N)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL500173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUKCEHHNUBUMOG-VDYFTJCESA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
797.0
MW (Da)
1.60
ALogP
8
HBA
10
HBD
277.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.11
IC50 1 meas. best 6.08
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.11 | 6.11 | 783.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 6.08 | 6.08 | 842.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 631.0 | nM | 6.2 | Displacement of [125I]I-Tyr(3)NT from human NTR1 | 19290594 |
| Neurotensin receptor type 1 | EC50 | = | 783.0 | nM | 6.11 | Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellu... | 19290594 |
| Neurotensin receptor type 1 | IC50 | = | 842.0 | nM | 6.08 | 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 | 3 |
| 19290594 | 10.1021/jm801072v | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine