Compound Detail
CHEMBL359655
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O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
Basic Information
| ChEMBL ID | CHEMBL359655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMOBEPISMLUOFF-AREMUKBSSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
5.09
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.48
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Kd 1 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL3433 | Kd | 8.9 | 8.9 | 1.3 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Kd | = | 1.259 | nM | 8.9 | pA2 for NK2 receptor of rabbit pulmonary artery | 16039119 |
| Substance-K receptor | IC50 | = | 7.943 | nM | 8.1 | Inhibition of human Neurokinin 2 receptor | 16039119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16039119 | 10.1016/j.bmcl.2005.05.134 | Substance-K receptor | 2 |
| 16039119 | 10.1016/j.bmcl.2005.05.134 | Homo sapiens | 2 |
| 16039119 | 10.1016/j.bmcl.2005.05.134 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine