Compound Detail
CHEMBL4176096
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Basic Information
| ChEMBL ID | CHEMBL4176096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSJRAKWRTFERDB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
704.1
MW (Da)
4.29
ALogP
4
HBA
6
HBD
113.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.75
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | EC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2000.0 | nM | 5.7 | Antiplasmodial activity against drug-sensitive blood stage Plasmodium falciparum... | 29297684 |
| Leishmania infantum | EC50 | = | 18000.0 | nM | 4.75 | Antileishmanial activity against Leishmania infantum MHOM/BR/1972/LD promastigot... | 29297684 |
| Leishmania amazonensis | EC50 | = | 44000.0 | nM | 4.36 | 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 amazonensis | 6 |
| 29297684 | 10.1021/acs.jnatprod.7b00876 | Leishmania infantum | 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