Compound Detail
CHEMBL3264511
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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NCCCCCCNc4ccnc5cc(Cl)ccc45)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDYJRFMKBDENMY-TVVGJXSWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
998.2
MW (Da)
13.44
ALogP
10
HBA
4
HBD
126.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Ki 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 6.54 | 6.54 | 285.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 285.0 | nM | 6.54 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate pr... | 29385334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 8 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 2 |
Data from ChEMBL 36 via Core Engine