Compound Detail
CHEMBL501525
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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](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL501525 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QJFCXDKUQJGQSO-KFGZADJESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
822.1
MW (Da)
-3.17
ALogP
13
HBA
14
HBD
346.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5344 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 2000.0 | nM | 5.7 | Inhibition of BoNT/A light chain metalloprotease activity | 17092934 |
| Botulinum neurotoxin type A | Ki | = | 2000.0 | nM | 5.7 | Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acety... | 27543389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17092934 | 10.1074/jbc.m608166200 | Botulinum neurotoxin type A | 1 |
| 27543389 | 10.1016/j.bmc.2016.07.031 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine