Compound Detail
CHEMBL394889
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CC1CCCCN1CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL394889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOPWWVFDWSBQHN-MPSNESSQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
5.44
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Substance-K receptor CHEMBL2647 | Ki | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells | 17604625 |
| Substance-K receptor | Ki | = | 199.53 | nM | 6.7 | 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