Compound Detail
CHEMBL5431885
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Basic Information
| ChEMBL ID | CHEMBL5431885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDMLYQRLSMYAKZ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
5.09
ALogP
4
HBA
1
HBD
59.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.23
Kd 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | Kd | 5.46 | 5.46 | 3470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 260.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 415.17 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 129.65 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 415.02 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3092.63 | nM | Rattus norvegicus |
| Cmax | 157.51 | nM | Rattus norvegicus |
| F | 15.92 | % | Rattus norvegicus |
| MRT | 0.575 | hr | Rattus norvegicus |
| T1/2 | 1.812 | hr | Rattus norvegicus |
| T1/2 | 6.462 | hr | Rattus norvegicus |
| Tmax | 120.0 | hr | Rattus norvegicus |
| Vd | 20.06 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | IC50 | = | 5.914 | nM | 8.23 | Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibit... | 37078976 |
| P2Y purinoceptor 6 | Kd | = | 3470.0 | nM | 5.46 | Binding affinity to human recombinant P2Y6R assessed as dissociation constant by... | 37078976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37078976 | 10.1021/acs.jmedchem.3c00210 | Mus musculus | 21 |
| 37078976 | 10.1021/acs.jmedchem.3c00210 | ADMET | 12 |
| 37078976 | 10.1021/acs.jmedchem.3c00210 | P2Y purinoceptor 6 | 6 |
| 37078976 | 10.1021/acs.jmedchem.3c00210 | Unchecked | 3 |
| 37078976 | 10.1021/acs.jmedchem.3c00210 | HT-29 | 1 |
| 37078976 | 10.1021/acs.jmedchem.3c00210 | A549 | 1 |
Data from ChEMBL 36 via Core Engine