Compound Detail
CHEMBL497678
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Basic Information
| ChEMBL ID | CHEMBL497678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKOHKZWHPPXXGH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.8
MW (Da)
3.83
ALogP
5
HBA
1
HBD
94.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 48000.0 | nM | 4.32 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 18667313 |
| Prostaglandin G/H synthase 2 | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of COX2 in human whole blood | 18667313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667313 | 10.1016/j.bmcl.2008.07.018 | Prostaglandin G/H synthase 1 | 1 |
| 18667313 | 10.1016/j.bmcl.2008.07.018 | Prostaglandin G/H synthase 2 | 1 |
| 18667313 | 10.1016/j.bmcl.2008.07.018 | Blood | 1 |
| 18667313 | 10.1016/j.bmcl.2008.07.018 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine