Compound Detail
CHEMBL552904
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Cl.c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL552904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMCXSMNWYNIVCS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL496776 |
| Active Moiety | CHEMBL496776 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
5.60
ALogP
4
HBA
1
HBD
51.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2649 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages | 11101350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11101350 | 10.1021/jm990965x | Prostaglandin G/H synthase 2 | 1 |
| 11101350 | 10.1021/jm990965x | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine