Compound Detail
CHEMBL3895016
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Basic Information
| ChEMBL ID | CHEMBL3895016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFHFGIYGEBDJAA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
250.4
MW (Da)
2.46
ALogP
3
HBA
1
HBD
15.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.6
Ki 1 meas. best 4.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Shiga toxin subunit A CHEMBL3879822 | Ki | 4.13 | 4.13 | 73780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Shigella dysenteriae type 2 Shiga toxin in African green monkey Ve... | 27933947 |
| Shiga toxin subunit A | Ki | = | 73780.0 | nM | 4.13 | 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 | 2 |
| 27933947 | 10.1021/acs.jmedchem.6b01517 | NON-PROTEIN TARGET | 1 |
| 27933947 | 10.1021/acs.jmedchem.6b01517 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine