Compound Detail
CHEMBL1082811
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Basic Information
| ChEMBL ID | CHEMBL1082811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNLIWUHXDSRCED-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
3.60
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase CHEMBL4105941 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | IC50 | = | 4450.0 | nM | 5.35 | Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate b... | 29345930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20494577 | 10.1016/j.bmcl.2010.04.118 | Replicase polyprotein 1a | 1 |
| 21849221 | 10.1016/j.ejmech.2011.08.003 | Staphylococcus aureus | 1 |
| 21849221 | 10.1016/j.ejmech.2011.08.003 | Micrococcus luteus | 1 |
| 21849221 | 10.1016/j.ejmech.2011.08.003 | Bacillus subtilis | 1 |
| 21849221 | 10.1016/j.ejmech.2011.08.003 | Escherichia coli | 1 |
| 21849221 | 10.1016/j.ejmech.2011.08.003 | Pseudomonas aeruginosa | 1 |
| 21849221 | 10.1016/j.ejmech.2011.08.003 | Candida albicans | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 29345930 | 10.1021/acs.jmedchem.7b01254 | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | 1 |
Data from ChEMBL 36 via Core Engine