Compound Detail
CHEMBL380489
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(NC(=O)O[C@@H]2C[C@H](Oc3ccc(NC(=N)N)cc3N=C(N)N)[C@@H](N=C(N)N)C[C@H]2N=C(N)N)ccc1F
Basic Information
| ChEMBL ID | CHEMBL380489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSVIETPDDDPQAH-OGWHTMIXSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
-0.21
ALogP
7
HBA
10
HBD
302.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.58
Ki 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.1275 | 2600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 500.0 | nM | 6.3 | Inhibition of Bacillus anthracis LF by FRET assay | 16386899 |
| Unchecked | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of DENV1 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... | 27092412 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of DENV2 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... | 27092412 |
| Unchecked | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of DENV3 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... | 27092412 |
| Unchecked | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of DENV4 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... | 27092412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27092412 | 10.1016/j.ejmech.2016.04.008 | Unchecked | 4 |
| 16386899 | 10.1016/j.bmcl.2005.12.038 | Lethal factor | 1 |
Data from ChEMBL 36 via Core Engine