Compound Detail
CHEMBL1933864
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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(S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1933864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDQGCGHRLRYDLV-KIUURDKYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
883.1
MW (Da)
-0.89
ALogP
12
HBA
13
HBD
320.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 6.48 | 6.48 | 330.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 330.0 | nM | 6.48 | Inhibition of Clostridium botulinum botulinum neurotoxin type A light chain | 22082667 |
| Botulinum neurotoxin type A | Ki | = | 330.0 | nM | 6.48 | Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acety... | 27543389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22082667 | 10.1016/j.bmc.2011.10.062 | 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