Compound Detail
CHEMBL283038
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Basic Information
| ChEMBL ID | CHEMBL283038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDMHSMOZNZFYIK-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
3.82
ALogP
4
HBA
1
HBD
78.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.92 | 6.92 | 120.0 | 3 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.92 | 6.92 | 120.2 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.09 | 4.09 | 81800.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.09 | 4.09 | 81283.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 120.23 | nM | 6.92 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degree... | 11814774 |
| Prostaglandin G/H synthase 2 | IC50 | = | 120.0 | nM | 6.92 | In vitro inhibitory concentration required to block human recombinant prostaglan... | 9135032 |
| Prostaglandin G/H synthase 2 | IC50 | = | 120.23 | nM | 6.92 | Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) | 12383007 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of rabbit skeletal muscle microsomes SERCA1a | 32030976 |
| Prostaglandin G/H synthase 1 | IC50 | = | 81800.0 | nM | 4.09 | In vitro inhibitory concentration required to block recombinant human prostaglan... | 9135032 |
| Prostaglandin G/H synthase 1 | IC50 | = | 81283.05 | nM | 4.09 | 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 |
| 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 |
| 12383007 | 10.1021/jm020089e | Unchecked | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine