Compound Detail
CHEMBL25541
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Basic Information
| ChEMBL ID | CHEMBL25541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUYKNJBYIJFRCU-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
94.1
MW (Da)
0.66
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas.
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of protease activity of recombinant full length Clostridium botulinum... | 28043798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4032427 | 10.1021/jm00147a021 | Neuronal acetylcholine receptor | 6 |
| 21834513 | 10.1021/jm2001103 | Human immunodeficiency virus 1 | 2 |
| 21834513 | 10.1021/jm2001103 | No relevant target | 1 |
| 21834513 | 10.1021/jm2001103 | ADMET | 1 |
| 21834513 | 10.1021/jm2001103 | Unchecked | 1 |
| 26322531 | 10.1021/acs.jmedchem.5b00871 | D-amino-acid oxidase | 1 |
| 26322531 | 10.1021/acs.jmedchem.5b00871 | D-aspartate oxidase | 1 |
| 28043798 | 10.1016/j.bmcl.2016.11.019 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine