Compound Detail
CHEMBL5084053
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccnc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5084053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDQDLINNDOEIAL-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
14
Publications
0
Known Names
Molecular Properties
525.9
MW (Da)
3.32
ALogP
8
HBA
2
HBD
131.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4020.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1135.15 | nM | Rattus norvegicus |
| F | 43.2 | % | Rattus norvegicus |
| F | 46.9 | % | Rattus norvegicus |
| Fu | 0.013 | - | Rattus norvegicus |
| Fu | 0.013 | - | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 3.8 | nM | 8.42 | Antagonist activity at rat P2X3 receptor | 34587541 |
| P2X purinoceptor 3 | IC50 | = | 5.4 | nM | 8.27 | Antagonist activity at P2X3 receptor (unknown origin) | 34587541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34587541 | 10.1016/j.bmcl.2021.128384 | ADMET | 11 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Rattus norvegicus | 3 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | P2X purinoceptor 3 | 2 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | No relevant target | 2 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Unchecked | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | P2X purinoceptor 1 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | P2X purinoceptor 2 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | P2X purinoceptor 4 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | P2X purinoceptor 7 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Cytochrome P450 1A2 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Cytochrome P450 2C9 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Cytochrome P450 2C19 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Cytochrome P450 2D6 | 1 |
| 34587541 | 10.1016/j.bmcl.2021.128384 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine