Compound Detail
CHEMBL389459
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O=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
Basic Information
| ChEMBL ID | CHEMBL389459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLJWVVBVFWSHGR-KYXYXWHUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
1.87
ALogP
6
HBA
5
HBD
144.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.8 | 9.8 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.1585 | nM | 9.8 | Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using h... | 12139452 |
| Substance-K receptor | Ki | = | 0.1585 | nM | 9.8 | 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 | 3 |
| 12139452 | 10.1021/jm011127h | Substance-K receptor | 1 |
| 15615542 | 10.1021/jm040832y | Substance-P receptor | 1 |
| 15615542 | 10.1021/jm040832y | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine