Compound Detail
CHEMBL264997
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Cc1nc(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)cs1
Basic Information
| ChEMBL ID | CHEMBL264997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQOIKWGCKJQKAY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
7.24
ALogP
4
HBA
0
HBD
25.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Cavia porcellus |
| Cmax | 1.0 | hr | Cavia porcellus |
| F | 36.0 | % | Cavia porcellus |
| T1/2 | 2.3 | hr | Cavia porcellus |
| Vss | 2.8 | kg-1 | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.8 | nM | 8.55 | Binding affinity at human tachykinin receptor 1 by measuring its ability to disp... | 9804702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804702 | 10.1021/jm980376b | Cavia porcellus | 4 |
| 9804702 | 10.1021/jm980376b | Substance-P receptor | 2 |
| 9804702 | 10.1021/jm980376b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine