Compound Detail
CHEMBL31026
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Basic Information
| ChEMBL ID | CHEMBL31026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUBPJJHCAOTXEB-KBXRYBNXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.71
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.12 | 4.84 | 7500.0 | 2 |
| CEM-SS CHEMBL614548 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integr... | 10212126 |
| CEM-SS | IC50 | = | 13900.0 | nM | 4.86 | Compound was evaluated for the cytoprotection fo CEM-SS cells by XTT cytoprotect... | 10212126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 27500.0 | nM | 4.56 | Compound was evaluated for the inhibitory concentration against HIV-1 integrase ... | 10212126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212126 | 10.1021/jm980531m | Human immunodeficiency virus type 1 integrase | 2 |
| 10212126 | 10.1021/jm980531m | CEM-SS | 2 |
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus type 1 integrase | 2 |
| 9986720 | 10.1021/jm9804735 | MT2 | 1 |
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine