Compound Detail
CHEMBL4436879
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Basic Information
| ChEMBL ID | CHEMBL4436879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKVFCJQRWGJBJL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
5.08
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 8.75 | 8.75 | 1.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 6.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 1.77 | nM | 8.75 | Antagonist activity at human P2Y14R stably expressed in human forskolin treated ... | 31376563 |
| P2Y purinoceptor 14 | IC50 | = | 1.77 | nM | 8.75 | Antagonist activity at P2Y14 (unknown origin) expressed in HEK293 cells assessed... | 33667846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376563 | 10.1016/j.ejmech.2019.111564 | THP-1 | 6 |
| 31376563 | 10.1016/j.ejmech.2019.111564 | P2Y purinoceptor 14 | 3 |
| 31376563 | 10.1016/j.ejmech.2019.111564 | No relevant target | 2 |
| 31376563 | 10.1016/j.ejmech.2019.111564 | ADMET | 2 |
| 33667846 | 10.1016/j.ejmech.2021.113313 | P2Y purinoceptor 14 | 2 |
| 33667846 | 10.1016/j.ejmech.2021.113313 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine