Compound Detail
CHEMBL4095202
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Basic Information
| ChEMBL ID | CHEMBL4095202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTEKYRRZNWCLRX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.21
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of protease activity of recombinant full length Clostridium botulinum... | 28043798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28043798 | 10.1016/j.bmcl.2016.11.019 | Botulinum neurotoxin type A | 2 |
Data from ChEMBL 36 via Core Engine