Compound Detail
CHEMBL577547
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Basic Information
| ChEMBL ID | CHEMBL577547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLLLJZKILITAII-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
223.2
MW (Da)
-1.04
ALogP
6
HBA
3
HBD
124.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.49
Kd 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydropteroate synthase CHEMBL1075045 | Kd | 5.28 | 5.28 | 5260.0 | 1 |
| Dihydropteroate synthase CHEMBL1075045 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydropteroate synthase | Kd | = | 5260.0 | nM | 5.28 | Binding affinity to Bacillus anthracis DHPS expressed in Escherichia coli BL21 (... | 19899766 |
| Dihydropteroate synthase | IC50 | = | 32400.0 | nM | 4.49 | Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) a... | 19899766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19899766 | 10.1021/jm900861d | Dihydropteroate synthase | 3 |
Data from ChEMBL 36 via Core Engine