Compound Detail
CHEMBL5594973
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C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL5594973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUOBKNKUSLWHLI-MRXNPFEDSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
3.53
ALogP
7
HBA
2
HBD
104.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.26 | 7.26 | 54.9 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 6.44 | 6.44 | 362.0 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 5.37 | 5.37 | 4280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 54.9 | nM | 7.26 | Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hr... | 39102524 |
| P2X purinoceptor 3 | EC50 | = | 362.0 | nM | 6.44 | Antagonist activity at alpha, beta-meATP activated human P2X3 receptor by Fluo-4... | 39102524 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 1180.0 | nM | 5.93 | Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 ... | 39102524 |
| P2X purinoceptor 1 | IC50 | = | 4280.0 | nM | 5.37 | Antagonist activity at human P2X1 receptor expressed in 1321N1 cells incubated f... | 39102524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 3 | 4 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | ADMET | 4 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 2 | 2 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 4 | 2 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 7 | 2 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | Rattus norvegicus | 2 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | Unchecked | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine