Compound Detail
CHEMBL370013
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NC(=O)C1(c2ccccc2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL370013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMIKNHGMALLEMU-SSEXGKCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
5.69
ALogP
3
HBA
1
HBD
66.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | IC50 | 8.65 | 8.65 | 2.2 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 2.25 | nM | 8.65 | Inhibitory concentration against tachykinin receptor 2 | 16220969 |
| Substance-P receptor | IC50 | = | 161.0 | nM | 6.79 | Inhibitory concentration against tachykinin receptor 1 | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220969 | 10.1021/jm058225d | Substance-P receptor | 1 |
| 16220969 | 10.1021/jm058225d | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine