Compound Detail
CHEMBL590572
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL590572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCSKZSCSZGMBAN-UHFFFAOYSA-J |
| Parent Compound | CHEMBL1092710 |
| Active Moiety | CHEMBL1092710 |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
744.8
MW (Da)
2.17
ALogP
12
HBA
8
HBD
298.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.79
Kd 2 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 5 CHEMBL1250380 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL1250381 | IC50 | 6.24 | 6.24 | 582.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.27 | 5.27 | 5400.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.42 | 4.28 | 38000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 5 | IC50 | = | 161.0 | nM | 6.79 | Inhibition of full length DUSP5 (unknown origin) assessed as reduction in de-pho... | - |
| Dual specificity protein phosphatase 6 | IC50 | = | 582.0 | nM | 6.24 | Inhibition of full length DUSP6 (unknown origin) assessed as reduction in de-pho... | - |
| Unchecked | Kd | = | 5400.0 | nM | 5.27 | Displacement of calixarene-LCG from synthetic H3K27me3 peptide | 24100156 |
| Human immunodeficiency virus 1 | IC50 | = | 38000.0 | nM | 4.42 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 19944610 |
| Human immunodeficiency virus 1 | IC50 | = | 45000.0 | nM | 4.35 | Antiviral activity against HIV1 BaL infected in human PBMC assessed as inhibitio... | 19944610 |
| Human immunodeficiency virus 1 | IC50 | = | 86000.0 | nM | 4.07 | Antiviral activity against HIV1 LAI infected in human CEM-SS cells assessed as i... | 19944610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22361273 | 10.1016/j.bmc.2012.01.041 | Mycobacterium tuberculosis | 4 |
| 24100156 | 10.1016/j.bmc.2013.09.024 | Unchecked | 4 |
| 19944610 | 10.1016/j.bmc.2009.11.016 | Human immunodeficiency virus 1 | 3 |
| 19944610 | 10.1016/j.bmc.2009.11.016 | Unchecked | 3 |
| 19944610 | 10.1016/j.bmc.2009.11.016 | MT4 | 1 |
| 19944610 | 10.1016/j.bmc.2009.11.016 | CEM-SS | 1 |
| 19944610 | 10.1016/j.bmc.2009.11.016 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine