Compound Detail
CHEMBL401844
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O=C(O)c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
Basic Information
| ChEMBL ID | CHEMBL401844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCIIYEDWVXHYTF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
797.8
MW (Da)
8.74
ALogP
3
HBA
2
HBD
91.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase CHEMBL5755 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Adenylate cyclase type 10 CHEMBL5854 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAM... | 18630896 |
| Adenylate cyclase type 10 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant soluble adenylyl cyclase | 18630896 |
| Kinesin-like protein KIF11 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of KSP | 17095225 |
| Unchecked | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of Escherichia coli MurD assessed as blockade of addition of D-[14C]G... | 19223185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630896 | 10.1021/jm800481q | Adenylate cyclase | 2 |
| 18630896 | 10.1021/jm800481q | Adenylate cyclase type 2 | 2 |
| 19223185 | 10.1016/j.bmc.2009.01.052 | Unchecked | 2 |
| 19223185 | 10.1016/j.bmc.2009.01.052 | Escherichia coli | 2 |
| 17095225 | 10.1016/j.bmcl.2006.10.083 | Kinesin-like protein KIF11 | 1 |
| 18630896 | 10.1021/jm800481q | Adenylate cyclase type 10 | 1 |
| 18630896 | 10.1021/jm800481q | Adenylate cyclase type 1 | 1 |
| 18630896 | 10.1021/jm800481q | Adenylate cyclase type 9 | 1 |
| 18630896 | 10.1021/jm800481q | Adenylate cyclase type 5 | 1 |
| 19223185 | 10.1016/j.bmc.2009.01.052 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine