Compound Detail
CHEMBL74272
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Basic Information
| ChEMBL ID | CHEMBL74272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBZBPKARIHPOEC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
2.91
ALogP
8
HBA
2
HBD
107.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Ki 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.16 | 5.565 | 700.0 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 4.43 | 4.43 | 37500.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.34 | 4.34 | 45708.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after ... | 22047798 |
| Unchecked | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells a... | 22047798 |
| Delta-type opioid receptor | Ki | = | 37500.0 | nM | 4.43 | Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain mi... | 25562563 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 45708.82 | nM | 4.34 | Inhibition of rat lens aldose reductase | 18585047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047798 | 10.1016/j.bmc.2011.10.001 | Unchecked | 3 |
| 10757712 | 10.1021/np990352n | No relevant target | 2 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 18585047 | 10.1016/j.bmc.2008.06.004 | Aldo-keto reductase family 1 member B1 | 1 |
| 22047798 | 10.1016/j.bmc.2011.10.001 | ADMET | 1 |
| 23199882 | 10.1016/j.bmcl.2012.10.133 | NON-PROTEIN TARGET | 1 |
| 25562563 | 10.1021/np500671v | Delta-type opioid receptor | 1 |
| 25562563 | 10.1021/np500671v | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine