Compound Detail
CHEMBL4085175
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Basic Information
| ChEMBL ID | CHEMBL4085175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YERBEUMIGFBOTK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
7.63
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.13 | 5.065 | 7400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate pr... | 29385334 |
| Botulinum neurotoxin type A | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage i... | 29385334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 9 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Mus musculus | 3 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine