Compound Detail
CHEMBL56784
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COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)cc1O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL56784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTTUGKXUMRZYFZ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1205139 |
| Active Moiety | CHEMBL1205139 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
595.6
MW (Da)
4.56
ALogP
11
HBA
2
HBD
155.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.92 | 4.6633 | 12000.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 12000.0 | nM | 4.92 | The compound was tested in vitro for inhibition of HIV-1 replication | 10354398 |
| Human immunodeficiency virus 1 | IC50 | = | 15300.0 | nM | 4.82 | Antiviral activity against LacZ-containing HIV1 in COS7 cells expressing HXB2 En... | 22071527 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against integrase as yield of terminal cleavage products | 10354398 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 34000.0 | nM | 4.47 | Inhibitory activity against integrase as yield of terminal cleavage products | 10354398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10354398 | 10.1021/jm9806650 | Human immunodeficiency virus type 1 integrase | 3 |
| 22071527 | 10.1016/j.bmc.2011.10.030 | Human immunodeficiency virus 1 | 3 |
| 22071527 | 10.1016/j.bmc.2011.10.030 | HeLa | 3 |
| 10354398 | 10.1021/jm9806650 | Human immunodeficiency virus 1 | 1 |
| 10354398 | 10.1021/jm9806650 | HeLa | 1 |
| 10354398 | 10.1021/jm9806650 | Molluscum contagiosum virus | 1 |
Data from ChEMBL 36 via Core Engine