Compound Detail
CHEMBL4065254
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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](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCC(C)Nc3ccnc4ccccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL4065254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGMUULYNFYCKKR-GZRQYUDSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.0
MW (Da)
8.23
ALogP
8
HBA
2
HBD
106.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 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 | IC50 | = | 700.0 | nM | 6.16 | 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 | 6 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine