Compound Detail
CHEMBL1086764
ERYSUBIN E Enter ChEMBL ID:
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CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL1086764 |
| Name | ERYSUBIN E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMHGFGMNRHHGSN-UKILVPOCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
4.80
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase CHEMBL5189 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Sialidase CHEMBL5189 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Sialidase CHEMBL1075100 | IC50 | 4.71 | 4.71 | 19480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase | Ki | = | 240.0 | nM | 6.62 | Noncompetitive inhibition of Clostridium perfringens neuraminidase | 20363636 |
| Sialidase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... | 20363636 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of human recombinant PTP1B assessed as p-nitrophenol production | 19836230 |
| Sialidase | IC50 | = | 19480.0 | nM | 4.71 | Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ... | 20363636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20363636 | 10.1016/j.bmc.2010.03.005 | Sialidase | 11 |
| 19836230 | 10.1016/j.bmcl.2009.09.108 | MCF7 | 3 |
| 19836230 | 10.1016/j.bmcl.2009.09.108 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19836230 | 10.1016/j.bmcl.2009.09.108 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine