Compound Detail
CHEMBL3338037
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Basic Information
| ChEMBL ID | CHEMBL3338037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTJPIDCYCINDBL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
2.85
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.53
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.53 | 4.53 | 29320.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.49 | 4.49 | 32230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... | 25199582 |
| Trypanosoma brucei rhodesiense | IC50 | = | 29320.0 | nM | 4.53 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... | 25199582 |
| Leishmania infantum | IC50 | = | 32230.0 | nM | 4.49 | Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... | 25199582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25199582 | 10.1016/j.bmc.2014.08.005 | ADMET | 2 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma brucei brucei | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma brucei rhodesiense | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Human immunodeficiency virus 1 | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma cruzi | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Leishmania infantum | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine