Compound Detail
CHEMBL305060
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Basic Information
| ChEMBL ID | CHEMBL305060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTVXNOVVMAMQNU-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
4.62
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Ki 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.6 | 5.85 | 250.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 24.07 | nM | Rattus norvegicus |
| F | 3.4 | % | Rattus norvegicus |
| T1/2 | 14.3 | hr | Rattus norvegicus |
| T1/2 | 12.1 | hr | Rattus norvegicus |
| Tmax | 4.0 | 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 | = | 250.0 | nM | 6.6 | Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 ce... | - |
| Prostaglandin G/H synthase 2 | Ki | = | 250.0 | nM | 6.6 | Binding affinity to COX2 (unknown origin) | 34905377 |
| Prostaglandin G/H synthase 2 | IC50 | = | 8000.0 | nM | 5.1 | Compound was evaluated for inhibitory activity against human Prostaglandin G/H s... | - |
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 |
| - | 10.1016/0960-894X(95)00359-2 | Prostaglandin G/H synthase 2 | 1 |
| - | 10.1016/0960-894X(95)00359-2 | Prostaglandin G/H synthase 1 | 1 |
| - | 10.1016/0960-894X(95)00359-2 | Cyclooxygenase | 1 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | Prostaglandin G/H synthase 2 | 1 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine