Compound Detail
CHEMBL2203709
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Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2203709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGDAEJXIYKFTSC-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
687.7
MW (Da)
6.92
ALogP
6
HBA
0
HBD
79.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
Kd 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 9.0 | 8.73 | 1.0 | 2 |
| Substance-P receptor CHEMBL249 | Ki | 8.85 | 8.81 | 1.4 | 2 |
| Neuromedin-K receptor CHEMBL4429 | Kd | 7.43 | 7.22 | 37.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expresse... | 22574973 |
| Substance-P receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed i... | 22574973 |
| Substance-P receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in ... | 22574973 |
| Neuromedin-K receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK... | 22574973 |
| Neuromedin-K receptor | Kd | = | 37.15 | nM | 7.43 | Competitive inhibition at human NK3 Y315F6.51 mutant expressed in HEK293 cells a... | 22574973 |
| Neuromedin-K receptor | Kd | = | 97.72 | nM | 7.01 | Competitive inhibition at wild type human NK3 expressed in HEK293 cells assessed... | 22574973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22574973 | 10.1021/jm2017072 | Neuromedin-K receptor | 4 |
| 22574973 | 10.1021/jm2017072 | Substance-P receptor | 4 |
| 22574973 | 10.1021/jm2017072 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine