Compound Detail
CHEMBL496585
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CC(C)C[C@@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL496585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGDMUSXHIZFYNM-HXUWFJFHSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.61
ALogP
6
HBA
3
HBD
130.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas.
IC50 1 meas. best 8.43
Ki 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 8.43 | 8.43 | 3.8 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 6.26 | 6.26 | 545.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | IC50 | = | 3.76 | nM | 8.43 | Antagonist activity at human NTS1 receptor expressed in CHOK1 cells assessed as ... | 18849166 |
| Neurotensin receptor type 1 | Ki | = | 545.0 | nM | 6.26 | Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHOK1 cell... | 18849166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18849166 | 10.1016/j.bmcl.2008.09.075 | Neurotensin receptor type 1 | 4 |
| 24997685 | 10.1016/j.bmcl.2014.06.033 | Neurotensin receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine