Compound Detail
CHEMBL3601621
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Basic Information
| ChEMBL ID | CHEMBL3601621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLOHADCBIYOCBF-OUKQBFOZSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
4.93
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.36
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | EC50 | 5.36 | 5.03 | 4380.0 | 2 |
| Leishmania infantum CHEMBL612848 | EC50 | 5.33 | 5.155 | 4690.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.67 | 4.67 | 21580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania major | IC50 | = | 1400.0 | nM | 5.85 | Antileishmanial activity against Leishmania major amastigotes | 30784876 |
| Leishmania donovani | IC50 | = | 1400.0 | nM | 5.85 | Antileishmanial activity against Leishmania donovani amastigotes | 30784876 |
| Leishmania amazonensis | EC50 | = | 4380.0 | nM | 5.36 | Anti-leishmanial activity against Leishmania amazonensis MPRO/BR/1972/M1841-LV-7... | 26055530 |
| Leishmania infantum | EC50 | = | 4690.0 | nM | 5.33 | Anti-leishmanial activity against Leishmania infantum MHOM/BR/72 promastigotes a... | 26055530 |
| Leishmania infantum | EC50 | = | 10410.0 | nM | 4.98 | Anti-leishmanial activity against Leishmania infantum MHOM/BR/72 amastigotes inf... | 26055530 |
| Leishmania amazonensis | EC50 | = | 19930.0 | nM | 4.7 | Anti-leishmanial activity against Leishmania amazonensis MPRO/BR/1972/M1841-LV-7... | 26055530 |
| Trypanosoma cruzi | EC50 | = | 21580.0 | nM | 4.67 | Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as... | 26055530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26055530 | 10.1016/j.bmcl.2015.05.072 | Unchecked | 5 |
| 26055530 | 10.1016/j.bmcl.2015.05.072 | Leishmania amazonensis | 2 |
| 26055530 | 10.1016/j.bmcl.2015.05.072 | Leishmania infantum | 2 |
| 26055530 | 10.1016/j.bmcl.2015.05.072 | Trypanosoma cruzi | 1 |
| 26055530 | 10.1016/j.bmcl.2015.05.072 | ADMET | 1 |
| 30784876 | 10.1016/j.ejmech.2019.02.028 | Leishmania major | 1 |
| 30784876 | 10.1016/j.ejmech.2019.02.028 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine