Compound Detail
CHEMBL4579623
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[3H]CC([3H])C(=O)NCCCCNC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL4579623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNFLQFAPYRIZST-JVWVBCIYSA-N |
| Parent Compound | CHEMBL3787706 |
| Active Moiety | CHEMBL3787706 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
987.2
MW (Da)
-0.67
ALogP
11
HBA
14
HBD
390.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 9.29 | 9.29 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 0.51 | nM | 9.29 | Binding affinity to human neurotensin receptor 1 | 31938457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31938457 | 10.1021/acsmedchemlett.9b00462 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine