Compound Detail
CHEMBL4448756
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COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S([O-])(O)O)cc(S([O-])(O)O)c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4448756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMCYTPLMAIBYDL-GPTZEZBUSA-J |
| Parent Compound | CHEMBL4595355 |
| Active Moiety | CHEMBL4595355 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
908.9
MW (Da)
8.74
ALogP
20
HBA
12
HBD
390.5
PSA (Ų)
0.03
QED
4
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GroEL/GroES CHEMBL4106139 | IC50 | 5.7 | 5.555 | 2000.0 | 2 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Thiosulfate sulfurtransferase CHEMBL4295835 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GroEL/GroES | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... | 30852084 |
| GroEL/GroES | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... | 30852084 |
| HSP60/HSP10 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... | 30852084 |
| Thiosulfate sulfurtransferase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodane... | 30852084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 4 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Thiosulfate sulfurtransferase | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Unchecked | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | HSP60/HSP10 | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Chaperonin GroEL | 1 |
Data from ChEMBL 36 via Core Engine