Compound Detail
CHEMBL269601
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL269601 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CANBGLXQLKQPHM-RYNZSIQFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
770.0
MW (Da)
1.88
ALogP
9
HBA
9
HBD
250.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.44
Ki 1 meas. best 8.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL3570 | Ki | 8.95 | 8.95 | 1.1 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.44 | 6.44 | 362.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 1.13 | nM | 8.95 | Binding affinity for Neurotensin Receptor | - |
| HT-29 | EC50 | = | 362.0 | nM | 6.44 | Compound was tested in vitro to mobilize calcium from HT-29 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00155-M | Neurotensin receptor type 1 | 1 |
| - | 10.1016/0960-894X(95)00155-M | HT-29 | 1 |
| - | 10.1016/0960-894X(95)00155-M | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine