Compound Detail
CHEMBL237048
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CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)Cc3ccccc3C2)CC1
Basic Information
| ChEMBL ID | CHEMBL237048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDUDXQJJRXDLAT-SSEXGKCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
3.65
ALogP
6
HBA
3
HBD
93.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Substance-K receptor CHEMBL2647 | Ki | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 2.512 | nM | 8.6 | Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells | 17604625 |
| Substance-K receptor | Ki | = | 125.89 | nM | 6.9 | Agonist activity at NK2 receptor in guinea pig smooth muscle | 17604625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17604625 | 10.1016/j.bmcl.2007.06.053 | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine