Compound Detail
CHEMBL33027
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O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL33027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVSQVDMCBVZWGM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
-0.54
ALogP
12
HBA
8
HBD
210.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.2 | 5.2 | 6330.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 4.67 | 4.67 | 21303.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6330.0 | nM | 5.2 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 21303.0 | nM | 4.67 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
Data from ChEMBL 36 via Core Engine