Compound Detail
CHEMBL166828
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CN(C/C(=N\OCCCS(C)(=O)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL166828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNPVPFKEORALML-KPITYXSVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
748.6
MW (Da)
6.83
ALogP
7
HBA
0
HBD
99.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity against recombinant human tachykinin receptor 1 in CHO cells us... | 11859013 |
| Substance-K receptor | Ki | = | 3.2 | nM | 8.49 | Binding affinity against recombinant human tachykinin receptor 2 in CHO cells us... | 11859013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11859013 | 10.1016/s0960-894x(02)00027-6 | Substance-P receptor | 1 |
| 11859013 | 10.1016/s0960-894x(02)00027-6 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine