Compound Detail
CHEMBL74121
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Basic Information
| ChEMBL ID | CHEMBL74121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCAJHODRYGNBSX-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
231.1
MW (Da)
1.24
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.23
IC50 1 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | EC50 | 5.23 | 5.15 | 5900.0 | 3 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 4.23 | 4.23 | 58300.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | EC50 | = | 5900.0 | nM | 5.23 | Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in X... | 11462975 |
| P2X purinoceptor 1 | EC50 | = | 5900.0 | nM | 5.23 | Compound was tested in a functional ion channel assay of ATP-induced current at ... | 9632352 |
| P2X purinoceptor 1 | EC50 | = | 10200.0 | nM | 4.99 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 3 | IC50 | = | 58300.0 | nM | 4.23 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 2 | EC50 | = | 100000.0 | nM | 4.0 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 2 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 3 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 4 | 1 |
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 1 | 1 |
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 2 | 1 |
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 3 | 1 |
| 11462975 | 10.1021/jm9904203 | P2Y purinoceptor 1 | 1 |
| 9632352 | 10.1021/jm980183o | P2X purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine