Compound Detail
CHEMBL3963596
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Basic Information
| ChEMBL ID | CHEMBL3963596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDQAYBDQEZJIDP-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
2.71
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Kd 1 meas. best 6.14
Ki 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Shiga toxin subunit A CHEMBL3879822 | Kd | 6.14 | 6.14 | 716.0 | 1 |
| Shiga toxin subunit A CHEMBL3879822 | IC50 | 5.1 | 5.1 | 7960.0 | 1 |
| Shiga toxin subunit A CHEMBL3879822 | Ki | 4.37 | 4.37 | 42460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Shiga toxin subunit A | Kd | = | 716.0 | nM | 6.14 | Binding affinity to recombinant Shigella dysenteriae type 1 Shiga toxin A subuni... | 27933947 |
| Shiga toxin subunit A | IC50 | = | 7960.0 | nM | 5.1 | Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green... | 27933947 |
| Shiga toxin subunit A | Ki | = | 42460.0 | nM | 4.37 | 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 | 13 |
| 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