Compound Detail
CHEMBL375213
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCC(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL375213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPZJPUVIAQOZDE-WSFTWOMWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
883.0
MW (Da)
-1.50
ALogP
11
HBA
11
HBD
289.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 1.585 | nM | 8.8 | Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 ce... | 15615542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615542 | 10.1021/jm040832y | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine