Compound Detail
CHEMBL3809188
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O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCOCC4)s3)on2)=C1N1CC1
Basic Information
| ChEMBL ID | CHEMBL3809188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPFAXWCXUNBWNZ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.25
ALogP
9
HBA
0
HBD
95.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.72 | 5.66 | 1900.0 | 2 |
| Bacillus subtilis CHEMBL359 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Raoultella planticola CHEMBL613271 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Micrococcus luteus CHEMBL614421 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human PC3 cells after 72 hrs by XTT assay | 27089214 |
| A549 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human A549 cells after 72 hrs by XTT assay | 27089214 |
| Staphylococcus aureus | IC50 | = | 1900.0 | nM | 5.72 | Antibiofilm activity against Staphylococcus aureus MLS16 MTCC 2940 after 24 hrs ... | 27089214 |
| Staphylococcus aureus | IC50 | = | 2500.0 | nM | 5.6 | Antibiofilm activity against Staphylococcus aureus MTCC 96 after 24 hrs by cryst... | 27089214 |
| Bacillus subtilis | IC50 | = | 2800.0 | nM | 5.55 | Antibiofilm activity against Bacillus subtilis MTCC 121 after 24 hrs by crystal ... | 27089214 |
| Raoultella planticola | IC50 | = | 5100.0 | nM | 5.29 | Antibiofilm activity against Klebsiella planticola MTCC 530 after 24 hrs by crys... | 27089214 |
| Micrococcus luteus | IC50 | = | 9800.0 | nM | 5.01 | Antibiofilm activity against Micrococcus luteus MTCC 2470 after 24 hrs by crysta... | 27089214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Candida albicans | 18 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Staphylococcus aureus | 6 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Raoultella planticola | 3 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Micrococcus luteus | 3 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Bacillus subtilis | 3 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Candida parapsilosis | 2 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | [Candida] aaseri | 2 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Nakaseomyces glabratus | 2 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Pichia sporocuriosa | 2 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Pichia kudriavzevii | 2 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Pseudomonas aeruginosa | 1 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | Escherichia coli | 1 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | A549 | 1 |
| 27089214 | 10.1016/j.ejmech.2016.03.042 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine