Compound Detail
CHEMBL276080
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Basic Information
| ChEMBL ID | CHEMBL276080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJDXEGMXLDBXSV-FNCQTZNRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
3.34
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.83 | 4.83 | 14810.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.69 | 4.69 | 20490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1000.0 | nM | 6.0 | Compound concentration required to reduce HIV-1 Integrase 3'-processing activity... | 9767632 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
| NON-PROTEIN TARGET | IC50 | = | 14810.0 | nM | 4.83 | Antioxidant activity assessed as DPPH scavenging activity after 30 min by spectr... | - |
| RAW264.7 | IC50 | = | 20490.0 | nM | 4.69 | Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29126723 | 10.1016/j.ejmech.2017.09.028 | PC-12 | 7 |
| 29126723 | 10.1016/j.ejmech.2017.09.028 | Nuclear factor erythroid 2-related factor 2 | 3 |
| 29126723 | 10.1016/j.ejmech.2017.09.028 | Rattus norvegicus | 2 |
| 9767632 | 10.1021/jm9707232 | Human immunodeficiency virus type 1 integrase | 1 |
| 9767632 | 10.1021/jm9707232 | MT4 | 1 |
| 9767632 | 10.1021/jm9707232 | KB | 1 |
| 9767632 | 10.1021/jm9707232 | ADMET | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| - | 10.1007/s00044-010-9521-0 | NON-PROTEIN TARGET | 1 |
| - | 10.1007/s00044-010-9521-0 | RAW264.7 | 1 |
| 23611769 | 10.1016/j.bmc.2013.03.057 | RAW264.7 | 1 |
| 29126723 | 10.1016/j.ejmech.2017.09.028 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine