Compound Detail
CHEMBL5207245
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CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5207245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHJIZLMOCIYWJF-HNNXBMFYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.97
ALogP
5
HBA
1
HBD
75.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.81 | 7.67 | 15.5 | 3 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 5.3 | 5.3 | 5060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 15.5 | nM | 7.81 | Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hr... | 39102524 |
| P2X purinoceptor 3 | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reducti... | 35849939 |
| P2X purinoceptor 3 | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at human P2X3 receptor expressed in HEK293 cells preincubate... | 39102524 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 5060.0 | nM | 5.3 | Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 ... | 39102524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 3 | 2 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X2/P2X3 heterotrimeric receptor | 2 |
| 35849939 | 10.1016/j.ejmech.2022.114556 | P2X purinoceptor 3 | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine