Compound Detail
CHEMBL25639
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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CO)nc2ccccc2c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL25639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLDKHFYYGWJOMF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
6.70
ALogP
3
HBA
1
HBD
53.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.8 | 7.59 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 16.0 | nM | 7.8 | Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC... | 14998319 |
| Substance-P receptor | IC50 | = | 42.0 | nM | 7.38 | Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO... | 21421318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998319 | 10.1021/jm034219a | Substance-P receptor | 2 |
| 21421318 | 10.1016/j.bmc.2011.02.031 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine