Compound Detail
CHEMBL4066693
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Basic Information
| ChEMBL ID | CHEMBL4066693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAKSKXYHPYPXEE-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.68
ALogP
5
HBA
2
HBD
106.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase CHEMBL4105941 | IC50 | 7.11 | 7.09 | 77.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.11 | 7.11 | 77.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | IC50 | = | 77.0 | nM | 7.11 | Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) ... | - |
| Unchecked | IC50 | = | 77.0 | nM | 7.11 | ACMSD1 Inhibition Assay: The pre-assay mixture consisting of 3-hydroxyanthranili... | - |
| Unchecked | IC50 | = | 77.0 | nM | 7.11 | spectrophotometrical in vitro assay: The pre-assay mixture consisting of 3-hydro... | - |
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | IC50 | = | 77.0 | nM | 7.11 | Spectrophotometrical In Vitro Assay: The activity of compounds 1-19 and 21-23 as... | - |
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | IC50 | = | 89.0 | nM | 7.05 | Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate b... | 29345930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29345930 | 10.1021/acs.jmedchem.7b01254 | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | 1 |
Data from ChEMBL 36 via Core Engine