Compound Detail
CHEMBL3935227
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Basic Information
| ChEMBL ID | CHEMBL3935227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJBHMIDHYIBRTA-QXMHVHEDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
3.54
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.58
Ki 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Shiga toxin subunit A CHEMBL3879822 | IC50 | 5.58 | 5.58 | 2630.0 | 1 |
| Shiga toxin subunit A CHEMBL3879822 | Ki | 5.17 | 5.17 | 6690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Shiga toxin subunit A | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green... | 27933947 |
| Shiga toxin subunit A | Ki | = | 6690.0 | nM | 5.17 | Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as chan... | 27933947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933947 | 10.1021/acs.jmedchem.6b01517 | Shiga toxin subunit A | 7 |
| 27933947 | 10.1021/acs.jmedchem.6b01517 | Mus musculus | 5 |
| 27933947 | 10.1021/acs.jmedchem.6b01517 | NON-PROTEIN TARGET | 3 |
Data from ChEMBL 36 via Core Engine