Compound Detail
CHEMBL564880
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Basic Information
| ChEMBL ID | CHEMBL564880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBASTGYHLLRXMI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.12
ALogP
8
HBA
2
HBD
128.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus anthracis CHEMBL613904 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus anthracis | IC50 | = | 92.0 | nM | 7.04 | Inhibition of histidine-tagged Bacillus anthracis Sterne recombinant DHFR expres... | 17875993 |
| Unchecked | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of Bacillus cereus recombinant DHFR expressed in Escherichia coli BL2... | 17875993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17875993 | 10.1128/aac.00628-07 | Bacillus anthracis | 3 |
| 17875993 | 10.1128/aac.00628-07 | Unchecked | 2 |
| 17875993 | 10.1128/aac.00628-07 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine