Compound Detail
CHEMBL101503
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Basic Information
| ChEMBL ID | CHEMBL101503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPALJPKMLBASC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
1
Known Names
Molecular Properties
308.4
MW (Da)
4.42
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.96 | 4.96 | 11000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4636.84 | nM | Rattus norvegicus |
| F | 60.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | - | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 11000.0 | nM | 4.96 | Compound was evaluated for inhibitory activity against human Prostaglandin G/H s... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 11000.0 | nM | 4.96 | In vitro inhibitory concentration against recombinant human Prostaglandin G/H sy... | 10230611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00513-6 | Rattus norvegicus | 7 |
| - | 10.1016/S0960-894X(96)00513-6 | Prostaglandin G/H synthase 1 | 1 |
| - | 10.1016/S0960-894X(96)00513-6 | Prostaglandin G/H synthase 2 | 1 |
| - | 10.1016/S0960-894X(96)00513-6 | Cyclooxygenase | 1 |
| 10230611 | 10.1016/s0960-894x(99)00105-5 | Prostaglandin G/H synthase 1 | 1 |
| 10230611 | 10.1016/s0960-894x(99)00105-5 | Prostaglandin G/H synthase 2 | 1 |
| 10230611 | 10.1016/s0960-894x(99)00105-5 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine