Compound Detail
CHEMBL1626455
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Basic Information
| ChEMBL ID | CHEMBL1626455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMYLZKXFAKCSQR-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
3.28
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 1500.0 | nM | 5.82 | Antileishmanial activity against intracellular amastigote stage of Leishmania do... | 24874647 |
| Acetylcholinesterase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 27951490 |
| Leishmania amazonensis | EC50 | = | 13000.0 | nM | 4.89 | Antileishmanial activity against intracellular amastigote stage of Leishmania am... | 24874647 |
| ADMET | EC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against mouse J774A1 cells after 72 hrs by MTT assay | 24874647 |
| Cholinesterase | IC50 | = | 18800.0 | nM | 4.73 | Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincu... | 27951490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24874647 | 10.1021/jm5000408 | No relevant target | 6 |
| 24874647 | 10.1021/jm5000408 | Leishmania donovani | 1 |
| 24874647 | 10.1021/jm5000408 | Leishmania amazonensis | 1 |
| 24874647 | 10.1021/jm5000408 | ADMET | 1 |
| 24874647 | 10.1021/jm5000408 | Unchecked | 1 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Acetylcholinesterase | 1 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine