Compound Detail
CHEMBL3112881
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Basic Information
| ChEMBL ID | CHEMBL3112881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYUZVFQWJNWGNR-ONEGZZNKSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
271.7
MW (Da)
3.21
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.11
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 7.11 | 7.11 | 77.0 | 2 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 77.0 | nM | 7.11 | Inhibition of Clostridium botulinum BoNT/A LC assessed as cleavage of SNAP-25 (1... | 24387280 |
| Botulinum neurotoxin type A | Ki | = | 77.0 | nM | 7.11 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 2 |
| 24387280 | 10.1021/jm4012164 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine