Compound Detail
CHEMBL2367464
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COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL2367464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZJBCQWDGRNRAY-UPOGBMBOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
2.70
ALogP
5
HBA
3
HBD
72.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.01 | 4.01 | 97200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 6400.0 | nM | 5.19 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| Rhodesain | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by sp... | 20303767 |
| Jurkat | IC50 | = | 97200.0 | nM | 4.01 | Cytotoxicity against human Jurkat cells after 40 hrs bioluminescence assay | 20303767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Staphylococcus aureus | 3 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Trypanosoma brucei brucei | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Rhodesain | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Jurkat | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine