Compound Detail
CHEMBL28636
DERACOXIB 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL28636 |
| Name | DERACOXIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | WAZQAZKAZLXFMK-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
17
Publications
3
Known Names
Molecular Properties
397.4
MW (Da)
3.27
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.7 | 4.7 | 20180.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL4133 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.5 | 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 | = | 50.12 | nM | 7.3 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 50.0 | nM | 7.3 | In vitro inhibitory concentration required to block human recombinant prostaglan... | 9135032 |
| Cyclooxygenase-2 | IC50 | = | 630.0 | nM | 6.2 | In vitro inhibitory activity against canine prostaglandin G/H synthase 2. | 14684306 |
| Bile salt export pump | IC50 | = | 20180.0 | nM | 4.7 | Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... | 22961681 |
| Prostaglandin G/H synthase 1 | IC50 | = | 23000.0 | nM | 4.64 | In vitro inhibitory activity against canine prostaglandin G/H synthase 1. | 14684306 |
| Prostaglandin G/H synthase 1 | IC50 | = | 36000.0 | nM | 4.44 | In vitro inhibitory concentration required to block recombinant human prostaglan... | 9135032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135032 | 10.1021/jm960803q | Rattus norvegicus | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 2 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 1 | 1 |
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Unchecked | 1 |
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Cyclooxygenase-2 | 1 |
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine