Compound Detail
CHEMBL2180589
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Basic Information
| ChEMBL ID | CHEMBL2180589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJESHVHCQSBGRH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
1.81
ALogP
6
HBA
4
HBD
107.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
EC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.52 | 5.77 | 300.0 | 2 |
| Tripartite terminase subunit 3 CHEMBL4879551 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 29.0 | nM | 7.54 | Antiviral activity against HIV1 3B infected in human C8166 cells assessed as red... | 23098137 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear... | 23098137 |
| Tripartite terminase subunit 3 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg... | 37827528 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear o... | 23098137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098137 | 10.1021/jm300667v | HCT-116 | 2 |
| 23098137 | 10.1021/jm300667v | Human immunodeficiency virus type 1 integrase | 2 |
| 23098137 | 10.1021/jm300667v | MCF7 | 1 |
| 23098137 | 10.1021/jm300667v | MDA-MB-435 | 1 |
| 23098137 | 10.1021/jm300667v | ADMET | 1 |
| 23098137 | 10.1021/jm300667v | C8166 | 1 |
| 23098137 | 10.1021/jm300667v | Human immunodeficiency virus 1 | 1 |
| 37827528 | 10.1021/acs.jmedchem.3c01280 | Tripartite terminase subunit 3 | 1 |
Data from ChEMBL 36 via Core Engine