Compound Detail
CHEMBL434142
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NC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL434142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWPCKPAAXWLVFU-HHHXNRCGSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
5.18
ALogP
4
HBA
1
HBD
52.8
PSA (Ų)
0.50
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Kd 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL3433 | Kd | 9.7 | 9.7 | 0.2 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 9.0 | 9.0 | 1.0 | 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 | = | 0.1995 | nM | 9.7 | pA2 for NK2 receptor of rabbit pulmonary artery | 16039119 |
| Substance-K receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human Neurokinin 2 receptor | 16039119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16039119 | 10.1016/j.bmcl.2005.05.134 | No relevant target | 2 |
| 16039119 | 10.1016/j.bmcl.2005.05.134 | Homo sapiens | 2 |
| 16039119 | 10.1016/j.bmcl.2005.05.134 | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine