Compound Detail
CHEMBL3309953
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Basic Information
| ChEMBL ID | CHEMBL3309953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INJMMAFRGOWBGT-CTWPWMDCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
6.11
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28320.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.47 | 4.47 | 33540.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.26 | 4.26 | 54320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 28320.0 | nM | 4.55 | Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... | 24938495 |
| Prostaglandin G/H synthase 1 | IC50 | = | 33540.0 | nM | 4.47 | Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ... | 24938495 |
| Prostaglandin G/H synthase 2 | IC50 | = | 54320.0 | nM | 4.26 | Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a... | 24938495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24938495 | 10.1016/j.bmc.2014.05.052 | Unchecked | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 1 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 2 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine