Compound Detail
CHEMBL57993
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CNC(=O)CC1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL57993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UITMLIVWRRGLLR-MUSODYFDSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
713.5
MW (Da)
6.39
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.0
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2647 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Substance-P receptor CHEMBL3942 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Substance-P receptor CHEMBL3942 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Substance-K receptor CHEMBL2647 | Kd | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.9 | nM | 9.05 | In vitro binding to Tachykinin receptor 2 | 12127519 |
| Substance-P receptor | Ki | = | 1.5 | nM | 8.82 | In vitro binding to Tachykinin receptor 1 | 12127519 |
| Substance-P receptor | Kd | = | 10.0 | nM | 8.0 | In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction | 12127519 |
| Substance-K receptor | Kd | = | 39.81 | nM | 7.4 | In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction | 12127519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12127519 | 10.1016/s0960-894x(02)00340-2 | Substance-P receptor | 2 |
| 12127519 | 10.1016/s0960-894x(02)00340-2 | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine