Compound Detail
CHEMBL3099773
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
COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL3099773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUZUXYQXCXYGMX-IBGZPJMESA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
4.99
ALogP
7
HBA
2
HBD
115.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.53
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 6.53 | 5.9925 | 298.0 | 4 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 298.0 | nM | 6.53 | Agonist activity at NTR1 (unknown origin) expressed in CHO cells assessed as Ca2... | 24332089 |
| Neurotensin receptor type 1 | EC50 | = | 298.0 | nM | 6.53 | Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as po... | 24997685 |
| Neurotensin receptor type 1 | EC50 | = | 2000.0 | nM | 5.7 | Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP rep... | 24332089 |
| Neurotensin receptor type 1 | EC50 | = | 6100.0 | nM | 5.21 | Agonist activity at NTR1 (unknown origin) expressed in CHO-K1 cells coexpressing... | 24332089 |
| Neurotensin receptor type 1 | Ki | = | 10000.0 | nM | 5.0 | Inhibition of NTS1 receptor (unknown origin) | 24332089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Neurotensin receptor type 1 | 9 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | ADMET | 6 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Molecular identity unknown | 4 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | No relevant target | 3 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Plasma | 2 |
| 24997685 | 10.1016/j.bmcl.2014.06.033 | Neurotensin receptor type 1 | 2 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Sodium-dependent dopamine transporter | 1 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Liver microsome | 1 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | G-protein coupled receptor 35 | 1 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Neurotensin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine