Compound Detail
CHEMBL131680
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Basic Information
| ChEMBL ID | CHEMBL131680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDEGDBUJVGNJEU-CSKARUKUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
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
IC50 2 meas. best 4.22
EC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.22 | 4.22 | 60000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | EC50 | = | 11000.0 | nM | 4.96 | Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli ass... | 25314129 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 60000.0 | nM | 4.22 | In vitro inhibitory activity against HIV-1 integrase. | 7473544 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 60255.96 | nM | 4.22 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25314129 | 10.1021/jm500997m | Transthyretin | 2 |
| 7473544 | 10.1021/jm00021a006 | Human immunodeficiency virus type 1 integrase | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine