Compound Detail
CHEMBL4294207
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CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)CC=CCOC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4294207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIUCTXYULIBGIK-YHAIKQLXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
772.0
MW (Da)
0.63
ALogP
10
HBA
8
HBD
255.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | IC50 | = | 10300.0 | nM | 4.99 | Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell... | 29541365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29541365 | 10.1021/acsmedchemlett.7b00500 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine