Compound Detail
CHEMBL129904
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Basic Information
| ChEMBL ID | CHEMBL129904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMRWDYZPXRUNAQ-VHEBQXMUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.7
MW (Da)
3.28
ALogP
8
HBA
4
HBD
179.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.8
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 4 CHEMBL2818 | Kd | 5.8 | 5.8 | 1600.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | Kd | 5.54 | 5.54 | 2900.0 | 1 |
| P2X purinoceptor 4 CHEMBL2818 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 4 | Kd | = | 1600.0 | nM | 5.8 | Dissociation constant of the compound at P2X purinoceptor 1 (P2X1) from rat vas ... | 12213051 |
| P2Y purinoceptor 1 | Kd | = | 2900.0 | nM | 5.54 | The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1... | 12213051 |
| P2X purinoceptor 4 | IC50 | = | 9600.0 | nM | 5.02 | The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 4 | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine