Compound Detail
CHEMBL4592312
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COCCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4592312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWVXIHGMEYLOBZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.96
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | - | - | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measure... | 30728111 |
| Cytochrome P450 2C9 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP2C9 (unknown origin) | 30728111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30728111 | 10.1016/j.bmcl.2019.01.039 | ADMET | 4 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | P2X purinoceptor 3 | 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 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine