Compound Detail
CHEMBL4245097
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Basic Information
| ChEMBL ID | CHEMBL4245097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGSXCSMJOZJLKM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
2.82
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase CHEMBL4105941 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of human ACMSD using ACMS substrate by spectrometry | 33369426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33369426 | 10.1021/acs.jmedchem.0c01762 | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | 3 |
| 30028141 | 10.1021/acs.jmedchem.8b00399 | 2-Hydroxyacid oxidase 1 | 2 |
Data from ChEMBL 36 via Core Engine