Compound Detail
CHEMBL2336713
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Basic Information
| ChEMBL ID | CHEMBL2336713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAOMPJTZWNBUGT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
3.43
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 130.0 | nM | 6.89 | Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease lig... | 23340139 |
| Botulinum neurotoxin type A | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-... | 23340139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23340139 | 10.1016/j.bmc.2012.12.001 | ADMET | 4 |
| 23340139 | 10.1016/j.bmc.2012.12.001 | Botulinum neurotoxin type A | 4 |
Data from ChEMBL 36 via Core Engine