Compound Detail
CHEMBL570590
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CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc21
Basic Information
| ChEMBL ID | CHEMBL570590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBISOHRNPJBBNU-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
4.07
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.21
IC50 1 meas. best 5.36
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 6.21 | 5.732 | 620.0 | 5 |
| Autotaxin CHEMBL3691 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Autotaxin CHEMBL3691 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 620.0 | nM | 6.21 | Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... | 31307763 |
| Staphylococcus aureus | EC50 | = | 1500.0 | nM | 5.82 | Potentiation of mitomycin-c-induced antibacterial activity against methicillin r... | 31307763 |
| Staphylococcus aureus | EC50 | = | 2400.0 | nM | 5.62 | Potentiation of H2O2-induced antibacterial activity against methicillin resistan... | 31307763 |
| Staphylococcus aureus | EC50 | = | 2700.0 | nM | 5.57 | Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... | 31307763 |
| Staphylococcus aureus | EC50 | = | 3600.0 | nM | 5.44 | Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... | 31307763 |
| Autotaxin | Ki | = | 4000.0 | nM | 5.4 | Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231... | 20041668 |
| Autotaxin | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockad... | 20041668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31307763 | 10.1016/j.bmc.2019.06.025 | Staphylococcus aureus | 6 |
| 20041668 | 10.1021/jm9012328 | Autotaxin | 3 |
| 20041668 | 10.1021/jm9012328 | Glycerophosphocholine cholinephosphodiesterase ENPP6 | 1 |
| 20041668 | 10.1021/jm9012328 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 | 1 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Escherichia coli | 1 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine