Compound Detail
CHEMBL1083847
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COc1ccc2oc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL1083847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWXNEDJGFIJNMF-HKBQPEDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
5.04
ALogP
7
HBA
2
HBD
96.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.2 | 9.2 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]neurokinin A from human NK2 receptor | 20408549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408549 | 10.1021/jm100176s | Substance-K receptor | 2 |
| 20408549 | 10.1021/jm100176s | Caco-2 | 1 |
| 20408549 | 10.1021/jm100176s | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine