Compound Detail
CHEMBL1782138
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CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL1782138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQCHBKZHGOEFPQ-IBGZPJMESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
501.4
MW (Da)
3.43
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.2
Ki 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 6.41 | 6.41 | 387.0 | 1 |
| Substance-P receptor CHEMBL249 | Kd | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 387.0 | nM | 6.41 | Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cell... | 21413804 |
| Substance-P receptor | Kd | = | 630.96 | nM | 6.2 | Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as ... | 21413804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21413804 | 10.1021/jm1016285 | Substance-P receptor | 3 |
Data from ChEMBL 36 via Core Engine