Compound Detail
CHEMBL1088462
ERYSTAGALLIN A Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1088462 |
| Name | ERYSTAGALLIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOAXWUFECWLVEQ-IZZNHLLZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.13
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.69
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase CHEMBL5189 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Sialidase CHEMBL5189 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
| Sialidase CHEMBL1075100 | IC50 | 4.56 | 4.56 | 27740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase | Ki | = | 1800.0 | nM | 5.75 | Noncompetitive inhibition of Clostridium perfringens neuraminidase | 20363636 |
| Sialidase | IC50 | = | 2040.0 | nM | 5.69 | Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... | 20363636 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 20800.0 | nM | 4.68 | Inhibition of human recombinant PTP1B assessed as p-nitrophenol production | 19836230 |
| Sialidase | IC50 | = | 27740.0 | nM | 4.56 | 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 |
| 28189086 | 10.1016/j.ejmech.2017.01.023 | Plasmodium falciparum | 1 |
| 28189086 | 10.1016/j.ejmech.2017.01.023 | Mycobacterium tuberculosis | 1 |
| 28189086 | 10.1016/j.ejmech.2017.01.023 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine