Compound Detail
CHEMBL5437863
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COc1ccc(/C=C2\SC(=O)N([C@H](C[C@@H](C(=O)O)N3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)C(=O)O)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5437863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRAZRJSGPFUTIA-GXAXEPTESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
3.77
ALogP
10
HBA
2
HBD
167.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 9950.0 | 1 |
| 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic CHEMBL5465356 | IC50 | 4.47 | 4.47 | 33900.0 | 1 |
| 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic CHEMBL5465361 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9950.0 | nM | 5.0 | Inhibition of Escherichia coli DHDPS using ASA as substrate assessed as NADPH ox... | 37731698 |
| 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic | IC50 | = | 33900.0 | nM | 4.47 | Inhibition of Arabidopsis thaliana DHDPS2 | 37731698 |
| 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic | IC50 | = | 35600.0 | nM | 4.45 | Inhibition of Arabidopsis thaliana DHDPS1 | 37731698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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