Compound Detail
CHEMBL1933865
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Basic Information
| ChEMBL ID | CHEMBL1933865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMGFJOARXWKCIE-XYOKQWHBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.2
MW (Da)
4.24
ALogP
3
HBA
1
HBD
61.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.14 | 5.07 | 7200.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrat... | 22082667 |
| Botulinum neurotoxin type A | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Clostridium botulinum BoNT/A light chain after 40 mins by HPLC ass... | 22082667 |
| Lethal factor | IC50 | = | 74000.0 | nM | 4.13 | Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide pe... | 22082667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22082667 | 10.1016/j.bmc.2011.10.062 | Botulinum neurotoxin type A | 9 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Lethal factor | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Botulinum neurotoxin type B | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Interstitial collagenase | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | 72 kDa type IV collagenase | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine