Compound Detail
CHEMBL4289739
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CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)CC=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4289739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJDKVHXZLHUPET-FGAZXPGLSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
783.0
MW (Da)
3.62
ALogP
8
HBA
7
HBD
220.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.78
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.78 | 6.32 | 166.3 | 2 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 166.3 | nM | 6.78 | Agonist activity at Galphaq-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expresse... | 29541365 |
| Neurotensin receptor type 1 | IC50 | = | 400.0 | nM | 6.4 | Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell... | 29541365 |
| Neurotensin receptor type 1 | EC50 | = | 1370.0 | nM | 5.86 | Agonist activity at GFP10-tagged human NTS1 expressed in CHO-K1 cells assessed a... | 29541365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29541365 | 10.1021/acsmedchemlett.7b00500 | Neurotensin receptor type 1 | 3 |
| 29541365 | 10.1021/acsmedchemlett.7b00500 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine