Compound Detail
CHEMBL2336715
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2336715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OODXONPFVQGFEJ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
364.3
MW (Da)
4.18
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 27.0 | nM | 7.57 | Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease lig... | 23340139 |
| Botulinum neurotoxin type A | IC50 | = | 40.0 | nM | 7.4 | 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 | 5 |
| 23340139 | 10.1016/j.bmc.2012.12.001 | Botulinum neurotoxin type A | 4 |
Data from ChEMBL 36 via Core Engine