Compound Detail
CHEMBL604498
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OC1CN=C(c2ccc(Oc3ccc(-c4cc5ccc(C6=NCC(O)CN6)cc5[nH]4)cc3)cc2)NC1
Basic Information
| ChEMBL ID | CHEMBL604498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZXMSXYZJNUMIG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
3.05
ALogP
7
HBA
5
HBD
114.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay | 20155918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20155918 | 10.1021/jm901852f | Botulinum neurotoxin type A | 1 |
| 20155918 | 10.1021/jm901852f | Lethal factor | 1 |
| 20155918 | 10.1021/jm901852f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine