Compound Detail
CHEMBL3126882
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O=c1[nH]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3126882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSAZQOQTTGUYSJ-LSCFUAHRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
343.3
MW (Da)
0.00
ALogP
7
HBA
4
HBD
120.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.49 | 4.49 | 32200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | EC50 | = | 9400.0 | nM | 5.03 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as red... | 31931339 |
| Trypanosoma brucei brucei | EC50 | = | 32200.0 | nM | 4.49 | Antitrypanosomal activity against Trypanosoma brucei brucei assessed as reductio... | 31931339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24397620 | 10.1021/jm4018948 | Hepatitis C virus | 2 |
| 24397620 | 10.1021/jm4018948 | Staphylococcus aureus | 2 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Unchecked | 2 |
| 24397620 | 10.1021/jm4018948 | Escherichia coli | 2 |
| 24397620 | 10.1021/jm4018948 | Pseudomonas aeruginosa | 2 |
| 24397620 | 10.1021/jm4018948 | K562 | 2 |
| 24397620 | 10.1021/jm4018948 | HCT-116 | 2 |
| 24397620 | 10.1021/jm4018948 | NON-PROTEIN TARGET | 2 |
| 24397620 | 10.1021/jm4018948 | Huh-7 | 2 |
| 24397620 | 10.1021/jm4018948 | HepG2 | 1 |
| 24397620 | 10.1021/jm4018948 | Mycobacterium tuberculosis | 1 |
| 24397620 | 10.1021/jm4018948 | MRC5 | 1 |
| 24397620 | 10.1021/jm4018948 | BJ | 1 |
| 24397620 | 10.1021/jm4018948 | A549 | 1 |
| 24397620 | 10.1021/jm4018948 | CCRF-CEM | 1 |
| 24397620 | 10.1021/jm4018948 | Candida tropicalis | 1 |
| 24397620 | 10.1021/jm4018948 | Pichia kudriavzevii | 1 |
| 24397620 | 10.1021/jm4018948 | Candida parapsilosis | 1 |
| 24397620 | 10.1021/jm4018948 | Candida albicans | 1 |
| 24397620 | 10.1021/jm4018948 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine