Compound Detail
CHEMBL4171905
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Basic Information
| ChEMBL ID | CHEMBL4171905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNKOKFMGIKHBIO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
345.8
MW (Da)
3.89
ALogP
6
HBA
1
HBD
85.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.82 | 5.605 | 150.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 150.0 | nM | 6.82 | Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... | 28763645 |
| Trypanosoma brucei rhodesiense | IC50 | = | 1270.0 | nM | 5.9 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei rhodes... | 28763645 |
| Trypanosoma cruzi | IC50 | = | 2040.0 | nM | 5.69 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes infe... | 28763645 |
| L6 | IC50 | = | 36200.0 | nM | 4.44 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... | 28763645 |
| Mycobacterium tuberculosis | IC50 | = | 41000.0 | nM | 4.39 | Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... | 28763645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28763645 | 10.1016/j.ejmech.2017.07.060 | Mycobacterium tuberculosis | 13 |
| 28763645 | 10.1016/j.ejmech.2017.07.060 | Unchecked | 3 |
| 28763645 | 10.1016/j.ejmech.2017.07.060 | Trypanosoma cruzi | 2 |
| 28763645 | 10.1016/j.ejmech.2017.07.060 | Trypanosoma brucei rhodesiense | 1 |
| 28763645 | 10.1016/j.ejmech.2017.07.060 | L6 | 1 |
| 28763645 | 10.1016/j.ejmech.2017.07.060 | Vero | 1 |
Data from ChEMBL 36 via Core Engine