Compound Detail
CHEMBL560968
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Basic Information
| ChEMBL ID | CHEMBL560968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKURVCNKVWKGLX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
1.84
ALogP
5
HBA
4
HBD
118.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.47
Ki 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Lethal factor CHEMBL4372 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Rap guanine nucleotide exchange factor 4 CHEMBL2029198 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 560.0 | nM | 6.25 | Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... | 19359184 |
| Lethal factor | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... | 19359184 |
| Rap guanine nucleotide exchange factor 4 | IC50 | = | 18000.0 | nM | 4.75 | Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP su... | 23286832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19359184 | 10.1016/j.bmc.2009.03.040 | Lethal factor | 2 |
| 19349513 | 10.1128/aac.01572-08 | Bifunctional protein GlmU | 2 |
| 23286832 | 10.1021/jm3014162 | Rap guanine nucleotide exchange factor 4 | 2 |
| 19359184 | 10.1016/j.bmc.2009.03.040 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine