Compound Detail
CHEMBL3264496
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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](NC(=O)OC(C)(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOQNSCVKMANWQU-QNMOPZCPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
809.5
MW (Da)
9.67
ALogP
9
HBA
2
HBD
119.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.18 | 5.18 | 6620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 6620.0 | nM | 5.18 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 2 |
Data from ChEMBL 36 via Core Engine