Compound Detail
CHEMBL1099258
CHAETOCHROMIN A Enter ChEMBL ID:
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C[C@H]1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL1099258 |
| Name | CHAETOCHROMIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHNVLFNWDGWACV-DDHJBXDOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
5.09
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.19
QED
3
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5344 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 24600.0 | nM | 4.61 | Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTR... | 24900483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900483 | 10.1021/ml200312s | Botulinum neurotoxin type A | 5 |
| 20192239 | 10.1021/np900698p | P388 | 1 |
Data from ChEMBL 36 via Core Engine