Compound Detail
CHEMBL5574915
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCCC3)nn12)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL5574915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWRWZGITFVHFTN-LJQANCHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.70
ALogP
7
HBA
2
HBD
104.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 124.0 | nM | 6.91 | Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hr... | 39102524 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 1290.0 | nM | 5.89 | 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 | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine