Compound Detail
CHEMBL2203706
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Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2203706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCGIROBRNBTDFG-NRFANRHFSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.5
MW (Da)
6.75
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.89
Kd 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.89 | 8.785 | 1.3 | 2 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 8.6 | 8.26 | 2.5 | 2 |
| Neuromedin-K receptor CHEMBL4429 | Kd | 7.68 | 7.3 | 20.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed i... | 22574973 |
| Substance-P receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in ... | 22574973 |
| Neuromedin-K receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expresse... | 22574973 |
| Neuromedin-K receptor | Ki | = | 11.9 | nM | 7.92 | Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK... | 22574973 |
| Neuromedin-K receptor | Kd | = | 20.89 | nM | 7.68 | Competitive inhibition at human NK3 Y315F6.51 mutant expressed in HEK293 cells a... | 22574973 |
| Neuromedin-K receptor | Kd | = | 120.23 | nM | 6.92 | 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