Compound Detail
CHEMBL1160160
ROSE BENGAL Enter ChEMBL ID:
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O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
Basic Information
| ChEMBL ID | CHEMBL1160160 |
| Name | ROSE BENGAL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IICCLYANAQEHCI-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
973.7
MW (Da)
8.70
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 6.33 | 5.1625 | 470.0 | 4 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Beta-galactosidase CHEMBL2522 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 470.0 | nM | 6.33 | Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... | 11931626 |
| Beta-lactamase | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory activity against beta-lactamase | 11931626 |
| Beta-lactamase | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... | 11931626 |
| Beta-lactamase | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr... | 11931626 |
| Chymotrypsin-C | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against chymotrypsinogen | 11931626 |
| Beta-galactosidase | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of Beta-galactosidase | 11931626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931626 | 10.1021/jm010533y | Beta-lactamase | 6 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 11931626 | 10.1021/jm010533y | Chymotrypsin-C | 1 |
| 11931626 | 10.1021/jm010533y | Beta-galactosidase | 1 |
| 11931626 | 10.1021/jm010533y | Unchecked | 1 |
| 29673980 | 10.1016/j.bmcl.2018.04.001 | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 37974957 | 10.1039/d3md00347g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine