Compound Detail
CHEMBL503713
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CC(C)C[C@H](NC(=O)[C@H](C)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](S)Cc1ccccc1)[C@@H](C)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL503713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQBRZZVQPZYVPZ-QCEJDRAQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
-1.62
ALogP
11
HBA
13
HBD
320.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5344 | Ki | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 700.0 | nM | 6.16 | Inhibition of BoNT/A light chain metalloprotease activity | 17092934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17092934 | 10.1074/jbc.m608166200 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine