Compound Detail
CHEMBL4103115
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C[C@H](CCCNCCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4103115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOKMHVPYVPDVDJ-GCPGWCEXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
625.3
MW (Da)
7.01
ALogP
6
HBA
5
HBD
103.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage i... | 29385334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 8 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine