Compound Detail
CHEMBL442022
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Basic Information
| ChEMBL ID | CHEMBL442022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZQNYPBIOHVQQN-CSKARUKUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.20
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.1
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | EC50 | = | 7900.0 | nM | 5.1 | Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli ass... | 25314129 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25314129 | 10.1021/jm500997m | Transthyretin | 5 |
| 28254698 | 10.1016/j.ejmech.2017.02.054 | Unchecked | 2 |
| 7473544 | 10.1021/jm00021a006 | Human immunodeficiency virus type 1 integrase | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| 1593279 | 10.1021/np50081a003 | Influenza A virus H3N2 | 1 |
| 1593279 | 10.1021/np50081a003 | Influenza A virus | 1 |
| 1593279 | 10.1021/np50081a003 | ADMET | 1 |
| 30850166 | 10.1016/j.bmcl.2019.02.032 | Unchecked | 1 |
| 33210536 | 10.1021/acs.jnatprod.0c00350 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine