Compound Detail
CHEMBL336619
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Basic Information
| ChEMBL ID | CHEMBL336619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGXOEHIYVHCAAK-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
18
Publications
0
Known Names
Molecular Properties
303.8
MW (Da)
4.29
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.1
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | Kd | 8.1 | 8.1 | 7.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 69.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 7.943 | nM | 8.1 | Antagonist activity at P2X7 receptor (unknown origin) | 24314880 |
| P2X purinoceptor 7 | Kd | = | 7.943 | nM | 8.1 | Antagonistic activity against the P2X7 ion channel | 14592505 |
| P2X purinoceptor 7 | Kd | = | 7.943 | nM | 8.1 | Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... | 19191585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| 14592505 | 10.1016/j.bmcl.2003.08.034 | P2X purinoceptor 7 | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 24314880 | 10.1016/j.bmc.2013.10.054 | P2X purinoceptor 7 | 1 |
| 19191585 | 10.1021/jm801528x | Hepatocyte | 1 |
| 19191585 | 10.1021/jm801528x | P2X purinoceptor 7 | 1 |
| 14592505 | 10.1016/j.bmcl.2003.08.034 | Rattus norvegicus | 1 |
| 14592505 | 10.1016/j.bmcl.2003.08.034 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine