Compound Detail
CHEMBL451720
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Basic Information
| ChEMBL ID | CHEMBL451720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPNNKDMSXVRADT-UITAMQMPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.48
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.66 | 4.575 | 22000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 22000.0 | nM | 4.66 | Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... | 33822610 |
| BV-2 | IC50 | = | 32060.0 | nM | 4.49 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 22951040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22951040 | 10.1016/j.bmcl.2012.08.016 | BV-2 | 2 |
| 33822610 | 10.1021/acs.jnatprod.1c00055 | BV-2 | 2 |
| 12932130 | 10.1021/np030081n | Quinone oxidoreductase | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | A549 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | SK-OV-3 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | SK-MEL-2 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | HCT-15 | 1 |
| 23642481 | 10.1016/j.bmcl.2013.04.013 | 3T3-L1 | 1 |
| 23642481 | 10.1016/j.bmcl.2013.04.013 | Pancreatic triacylglycerol lipase | 1 |
| 29254897 | 10.1016/j.bmc.2017.12.011 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine