Compound Detail
CHEMBL29839
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Basic Information
| ChEMBL ID | CHEMBL29839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAWWYLUQZOLWBT-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
3.21
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.1 | 8.1 | 7.9 | 3 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.59 | 5.59 | 2580.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.59 | 5.59 | 2570.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.6 | 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 | = | 7.943 | nM | 8.1 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 8.0 | nM | 8.1 | Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degree... | 11814774 |
| Prostaglandin G/H synthase 2 | IC50 | = | 8.0 | nM | 8.1 | In vitro inhibitory concentration required to block human recombinant prostaglan... | 9135032 |
| Prostaglandin G/H synthase 2 | IC50 | = | 7.943 | nM | 8.1 | Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) | 12383007 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2580.0 | nM | 5.59 | In vitro inhibitory concentration required to block recombinant human prostaglan... | 9135032 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2570.4 | nM | 5.59 | Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) | 12383007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12383007 | 10.1021/jm020089e | Prostaglandin G/H synthase 1 | 2 |
| 12383007 | 10.1021/jm020089e | Prostaglandin G/H synthase 2 | 2 |
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 11412976 | 10.1016/s0960-894x(00)00522-9 | Prostaglandin G/H synthase 1 | 1 |
| 11412976 | 10.1016/s0960-894x(00)00522-9 | Prostaglandin G/H synthase 2 | 1 |
| 11814774 | 10.1016/s0960-894x(01)00825-3 | Prostaglandin G/H synthase 2 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 1 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 2 | 1 |
| 9135032 | 10.1021/jm960803q | Rattus norvegicus | 1 |
| 12383007 | 10.1021/jm020089e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine