Compound Detail
CHEMBL521653
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Basic Information
| ChEMBL ID | CHEMBL521653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRSBUHVXNLHWHU-CMDGGOBGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
3.31
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.495 | 3000.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.5 | 4.3867 | 31700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... | 33006891 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... | 33006891 |
| Prostaglandin G/H synthase 2 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cel... | 19233646 |
| NON-PROTEIN TARGET | IC50 | = | 31700.0 | nM | 4.5 | Cytotoxicity against human NALM6 cells by MTT assay | 25091929 |
| NON-PROTEIN TARGET | IC50 | = | 39300.0 | nM | 4.41 | Cytotoxicity against human HL60 cells by MTT assay | 25091929 |
| NON-PROTEIN TARGET | IC50 | = | 56400.0 | nM | 4.25 | Cytotoxicity against human WM115 cells by MTT assay | 25091929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25091929 | 10.1016/j.bmcl.2014.07.027 | NON-PROTEIN TARGET | 3 |
| 19233646 | 10.1016/j.bmcl.2009.02.001 | Prostaglandin G/H synthase 2 | 2 |
| 22727643 | 10.1016/j.bmcl.2012.05.112 | Staphylococcus aureus | 2 |
| 33006891 | 10.1021/acs.jnatprod.0c00728 | Unchecked | 2 |
| 19233646 | 10.1016/j.bmcl.2009.02.001 | RAW264.7 | 1 |
| 23771043 | 10.1016/j.ejmech.2013.04.064 | HCT-116 | 1 |
| 33006891 | 10.1021/acs.jnatprod.0c00728 | Neutrophil | 1 |
Data from ChEMBL 36 via Core Engine