Compound Detail
CHEMBL540217
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COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL540217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJSMJPXCIPMAEN-VAWYXSNFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
619.7
MW (Da)
3.93
ALogP
10
HBA
2
HBD
141.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus anthracis CHEMBL613904 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus anthracis | IC50 | = | 170.0 | nM | 6.77 | Inhibition of histidine-tagged Bacillus anthracis Sterne recombinant DHFR expres... | 17875993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17875993 | 10.1128/aac.00628-07 | Bacillus anthracis | 3 |
| 17875993 | 10.1128/aac.00628-07 | Dihydrofolate reductase | 1 |
| 17875993 | 10.1128/aac.00628-07 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine