Compound Detail
CHEMBL2431105
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COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C.Cl
Basic Information
| ChEMBL ID | CHEMBL2431105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUYNEHGBVHUQQW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040381 |
| Active Moiety | CHEMBL3040381 |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
685.9
MW (Da)
5.71
ALogP
8
HBA
2
HBD
126.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.62
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 9.62 | 8.8467 | 0.2 | 3 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 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 | IC50 | = | 0.24 | nM | 9.62 | Displacement of [125I]-neurotensin from NTR1 in HUVEC after 1 hr by gamma counti... | 24611085 |
| Neurotensin receptor type 1 | IC50 | = | 0.24 | nM | 9.62 | Displacement of [125I]-neurotensin from NTR1 (unknown origin) | 24332089 |
| Neurotensin receptor type 1 | IC50 | = | 50.1 | nM | 7.3 | Antagonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexp... | 24611085 |
| Neurotensin receptor type 1 | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpres... | 24611085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24611085 | 10.1021/ml400176n | Neurotensin receptor type 1 | 4 |
| 24332089 | 10.1016/j.bmcl.2013.11.026 | Neurotensin receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine