Compound Detail
CHEMBL2263549
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Basic Information
| ChEMBL ID | CHEMBL2263549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMHLNIJHJPIPKG-POHAHGRESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
293.3
MW (Da)
1.82
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.33 | 4.33 | 47000.0 | 2 |
| 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic CHEMBL5465356 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
| 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic CHEMBL5465361 | IC50 | 4.18 | 4.18 | 66200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of Escherichia coli recombinant his-tagged DHDPS using (S)-aspartate-... | 34826680 |
| Unchecked | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of Escherichia coli DHDPS using ASA as substrate assessed as NADPH ox... | 37731698 |
| 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic | IC50 | = | 66200.0 | nM | 4.18 | Inhibition of Arabidopsis thaliana DHDPS1 | 37731698 |
| 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic | IC50 | = | 66000.0 | nM | 4.18 | Inhibition of Arabidopsis thaliana DHDPS2 | 37731698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-010-9428-9 | Peroxisome proliferator-activated receptor gamma | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | Unchecked | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HepG2 | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HEK293 | 1 |
| 37731698 | 10.1039/d3md00044c | Unchecked | 1 |
| 37731698 | 10.1039/d3md00044c | 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic | 1 |
| 37731698 | 10.1039/d3md00044c | 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic | 1 |
Data from ChEMBL 36 via Core Engine