Compound Detail
CHEMBL225703
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Basic Information
| ChEMBL ID | CHEMBL225703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHMZUDOXUOAEOH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.21
ALogP
8
HBA
1
HBD
96.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.43 | 5.345 | 3700.0 | 4 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.73 | 4.73 | 18620.9 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.32 | 4.32 | 47410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of PMA-induced proMMP9 production in human SRA 01/04 cells after 24 h... | 21723726 |
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after ... | 22047798 |
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of TNF-alpha-induced proMMP9 production in human SRA 01/04 cells afte... | 21723726 |
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells a... | 22047798 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 18620.87 | nM | 4.73 | Inhibition of rat lens aldose reductase | 18585047 |
| HL-60 | IC50 | = | 47410.0 | nM | 4.32 | Antiproliferative activity against HL60 after 24 hrs | 17391969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15568779 | 10.1021/np034007g | Salmonella typhimurium | 37 |
| 17644380 | 10.1016/j.bmcl.2007.06.096 | RAW264.7 | 9 |
| 17391969 | 10.1016/j.bmc.2007.03.021 | HL-60 | 2 |
| 21723726 | 10.1016/j.bmcl.2011.05.121 | Unchecked | 2 |
| 22047798 | 10.1016/j.bmc.2011.10.001 | Unchecked | 2 |
| 17391969 | 10.1016/j.bmc.2007.03.021 | NON-PROTEIN TARGET | 1 |
| 18585047 | 10.1016/j.bmc.2008.06.004 | Aldo-keto reductase family 1 member B1 | 1 |
| 23199882 | 10.1016/j.bmcl.2012.10.133 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine