Compound Detail
CHEMBL3397136
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Basic Information
| ChEMBL ID | CHEMBL3397136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORPBDLVVKYEJNL-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
316.8
MW (Da)
5.62
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.8 | 4.6233 | 15850.0 | 3 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.6 | 4.6 | 25120.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 15850.0 | nM | 4.8 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... | 30100019 |
| Trypanosoma cruzi | IC50 | = | 19950.0 | nM | 4.7 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... | 30100019 |
| Trypanosoma brucei | IC50 | = | 25120.0 | nM | 4.6 | Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... | 30100019 |
| Leishmania amazonensis | IC50 | = | 28100.0 | nM | 4.55 | Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... | 25461316 |
| Trypanosoma cruzi | IC50 | = | 42700.0 | nM | 4.37 | Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... | 25461316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25461316 | 10.1016/j.ejmech.2014.11.018 | ADMET | 5 |
| 30100019 | 10.1016/j.bmc.2018.06.033 | Leishmania donovani | 3 |
| 30100019 | 10.1016/j.bmc.2018.06.033 | Trypanosoma cruzi | 3 |
| 25461316 | 10.1016/j.ejmech.2014.11.018 | Trypanosoma cruzi | 2 |
| 25461316 | 10.1016/j.ejmech.2014.11.018 | Leishmania amazonensis | 1 |
| 30100019 | 10.1016/j.bmc.2018.06.033 | HepG2 | 1 |
| 30100019 | 10.1016/j.bmc.2018.06.033 | THP-1 | 1 |
| 30100019 | 10.1016/j.bmc.2018.06.033 | H9c2 | 1 |
| 30100019 | 10.1016/j.bmc.2018.06.033 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine