Compound Detail
CHEMBL4172717
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Basic Information
| ChEMBL ID | CHEMBL4172717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMIXOSHSYZCHAO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
622.0
MW (Da)
4.29
ALogP
3
HBA
4
HBD
89.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | EC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | EC50 | = | 24000.0 | nM | 4.62 | Antileishmanial activity against Leishmania infantum MHOM/BR/1972/LD promastigot... | 29297684 |
| Trypanosoma cruzi | EC50 | = | 24000.0 | nM | 4.62 | Antileishmanial activity against Trypanosoma cruzi Y epimastigotes after 24 hrs ... | 29297684 |
| Leishmania amazonensis | EC50 | = | 43000.0 | nM | 4.37 | Antileishmanial activity against Leishmania amazonensis MHOM/BR/1973/M2269 proma... | 29297684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29297684 | 10.1021/acs.jnatprod.7b00876 | Leishmania infantum | 1 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | Leishmania amazonensis | 1 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | Trypanosoma cruzi | 1 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | Plasmodium falciparum | 1 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | HepG2 | 1 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | Unchecked | 1 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | BMDM | 1 |
Data from ChEMBL 36 via Core Engine