Compound Detail
CHEMBL185133
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O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CCC1CC1
Basic Information
| ChEMBL ID | CHEMBL185133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYMSXLBOYPSJRT-AREMUKBSSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
5.16
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Kd 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL3433 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | - | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Kd | = | 1.585 | nM | 8.8 | pA2 for NK2 receptor of rabbit pulmonary artery | 16039119 |
| Substance-K receptor | IC50 | = | 2.512 | nM | 8.6 | 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