Compound Detail
CHEMBL4758829
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O=C(O)c1ccc(-n2nc(-c3ccco3)cc2-n2cc(CNc3ccc([N+](=O)[O-])c4nonc34)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4758829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLTXARCQIUWLCF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.4
MW (Da)
3.47
ALogP
13
HBA
2
HBD
193.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of recombinant ovine COX1 | 34055228 |
| Prostaglandin G/H synthase 1 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of COX1 in human OVCAR-3 cells assessed as reduction in PGE2 level in... | 34055228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34055228 | 10.1021/acsmedchemlett.1c00065 | Prostaglandin G/H synthase 1 | 2 |
| 34055228 | 10.1021/acsmedchemlett.1c00065 | Unchecked | 2 |
| 34055228 | 10.1021/acsmedchemlett.1c00065 | Prostaglandin G/H synthase 2 | 1 |
| 34055228 | 10.1021/acsmedchemlett.1c00065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine