Compound Detail
CHEMBL4439812
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COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4439812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZWVKUWRMFLIAT-VZYDHVRKSA-M |
| Parent Compound | CHEMBL4596208 |
| Active Moiety | CHEMBL4596208 |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
5.55
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 48420.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.39 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 9757.11 | nM | Rattus norvegicus |
| F | 37.4 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measure... | 30728111 |
| Cytochrome P450 2C9 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CYP2C9 (unknown origin) | 30728111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30728111 | 10.1016/j.bmcl.2019.01.039 | ADMET | 5 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | P2X purinoceptor 3 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | Rattus norvegicus | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | P2X purinoceptor 7 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | P2X purinoceptor 2 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | Cytochrome P450 2C19 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | Cytochrome P450 2D6 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | Cytochrome P450 3A4 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | Cytochrome P450 2C9 | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine