Compound Detail
CHEMBL561057
SQ109 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL561057 |
| Name | SQ109 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | JFIBVDBTCDTBRH-REZTVBANSA-N |
19
Targets
44
Activities
3
Assay Types
21
PK Parameters
20
Publications
3
Known Names
2
Indications
Molecular Properties
330.6
MW (Da)
4.68
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Helicobacter Infections Tuberculosis
Activity Summary
IC50 39 meas. best 8.0
Ki 3 meas. best 6.44
Kd 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania mexicana CHEMBL612880 | IC50 | 8.0 | 7.98 | 10.0 | 2 |
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.39 | 5.8 | 410.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.3 | 5.2 | 500.0 | 2 |
| Squalene synthase CHEMBL3338 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 6.1 | 5.585 | 800.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Mycolicibacterium smegmatis CHEMBL613088 | IC50 | 5.85 | 5.1373 | 1400.0 | 15 |
| Trehalose monomycolate exporter MmpL3 CHEMBL5465372 | Kd | 5.8 | 5.8 | 1600.0 | 1 |
| Cell membrane CHEMBL2364031 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.185 | 3300.0 | 4 |
| Saccharomyces cerevisiae CHEMBL361 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Candida albicans CHEMBL366 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Undecaprenyl-diphosphatase CHEMBL4295581 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1228.16 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2326.05 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 254.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 82.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2688.77 | nM | Rattus norvegicus |
| Cmax | 1508.35 | nM | Rattus norvegicus |
| Cmax | 408.4 | nM | Mus musculus |
| F | 21.9 | % | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| F | 3.8 | % | Canis lupus familiaris |
| F | 8.0 | % | Mus musculus |
| F | 2.4 | % | Canis lupus familiaris |
| F | 12.0 | % | Rattus norvegicus |
| F | 3.8 | % | Mus musculus |
| T1/2 | 5.06 | hr | Rattus norvegicus |
| T1/2 | 3.71 | hr | Rattus norvegicus |
| T1/2 | 61.0 | hr | Homo sapiens |
| Tmax | 0.75 | hr | Rattus norvegicus |
| Tmax | 0.31 | hr | Mus musculus |
| Vd | 11.8 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine