Compound Detail
CHEMBL333027
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CC(C)C[C@@H]1CN[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL333027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKJJVMPEBJTMJI-VYGDIUANSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
894.1
MW (Da)
2.78
ALogP
9
HBA
9
HBD
254.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2304405 | Kd | 8.17 | 8.17 | 6.8 | 1 |
| Substance-K receptor CHEMBL3433 | Kd | 6.89 | 6.89 | 128.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Kd | = | 6.761 | nM | 8.17 | Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea | 7932590 |
| Substance-K receptor | Kd | = | 128.82 | nM | 6.89 | Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery | 7932590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932590 | 10.1021/jm00047a020 | Substance-K receptor | 3 |
Data from ChEMBL 36 via Core Engine