Compound Detail
CHEMBL454958
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CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL454958 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OHJQQXNEGKSZDN-YKOGOWNISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
863.1
MW (Da)
-3.59
ALogP
13
HBA
14
HBD
354.9
PSA (Ų)
0.01
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 5.72 | 5.71 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 1900.0 | nM | 5.72 | Binding affinity to Clostridium botulinum BoNT/A | 19528275 |
| Botulinum neurotoxin type A | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Clostridium botulinum recombinant Bont/A light chain | 19329331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19528275 | 10.1128/aac.00141-09 | Botulinum neurotoxin type A | 3 |
| 19329331 | 10.1016/j.bmc.2009.03.013 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine