Compound Detail
CHEMBL435381
CIMICOXIB 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL435381 |
| Name | CIMICOXIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | KYXDNECMRLFQMZ-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
4
PK Parameters
9
Publications
4
Known Names
1
Indications
1
Mechanisms
Molecular Properties
381.8
MW (Da)
2.99
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Cyclooxygenase-2 inhibitor | INHIBITOR | Prostaglandin G/H synthase 2 | ✓ | ✓ |
Indications
Depressive Disorder
Activity Summary
IC50 6 meas. best 8.3
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.3 | 7.695 | 5.0 | 4 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.72 | 5.6 | 1900.0 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.87 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Canis lupus familiaris |
| Vd | 2.117 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) ... | 12877584 |
| Prostaglandin G/H synthase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of COX-2 in human 143982 cells | 30396033 |
| Prostaglandin G/H synthase 2 | IC50 | = | 66.0 | nM | 7.18 | In vitro percent inhibition of Prostaglandin G/H synthase 2 (COX-2) in human who... | 12877584 |
| Prostaglandin G/H synthase 2 | IC50 | = | 100.0 | nM | 7.0 | Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induce... | 17335184 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr | 17335184 |
| Prostaglandin G/H synthase 1 | IC50 | = | 3300.0 | nM | 5.48 | In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) ... | 12877584 |
| Rattus norvegicus | EC50 | = | 25000.0 | nM | 4.6 | Vasodilation of phenylephrine-induced contraction in Wistar rat aorta in the pre... | 17335184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12877584 | 10.1021/jm030765s | Rattus norvegicus | 6 |
| 12877584 | 10.1021/jm030765s | Prostaglandin G/H synthase 2 | 4 |
| 15481993 | 10.1021/jm040844j | ADMET | 4 |
| 12877584 | 10.1021/jm030765s | Prostaglandin G/H synthase 1 | 1 |
| 15481993 | 10.1021/jm040844j | Prostaglandin G/H synthase 2 | 1 |
| 17335184 | 10.1021/jm0607247 | Prostaglandin G/H synthase 2 | 1 |
| 17335184 | 10.1021/jm0607247 | Prostaglandin G/H synthase 1 | 1 |
| 17335184 | 10.1021/jm0607247 | Rattus norvegicus | 1 |
| 30396033 | 10.1016/j.ejmech.2018.10.054 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine