Compound Detail
CHEMBL1084164
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CC/N=C(\N1CCOCC1)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1084164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKTXRUYJRFXWRI-OMIWLGALSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
672.9
MW (Da)
5.09
ALogP
6
HBA
2
HBD
89.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.7943 | nM | 9.1 | 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 |
Data from ChEMBL 36 via Core Engine