Compound Detail
CHEMBL1497004
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Basic Information
| ChEMBL ID | CHEMBL1497004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDKMHIKWIGNKOJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
4.85
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 460.0 | nM | 6.34 | Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed ... | 32830969 |
| Botulinum neurotoxin type A | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli asse... | 24387280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387280 | 10.1021/jm4012164 | Botulinum neurotoxin type A | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | Protein disulfide-isomerase | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine