Compound Detail
CHEMBL3637896
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Basic Information
| ChEMBL ID | CHEMBL3637896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKZDZTJFDLFERF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
449.8
MW (Da)
5.83
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.62 | 6.465 | 240.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 240.0 | nM | 6.62 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma brucei brucei | IC50 | = | 490.0 | nM | 6.31 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma cruzi | IC50 | = | 620.0 | nM | 6.21 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Leishmania infantum | IC50 | = | 630.0 | nM | 6.2 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
| HeLa | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 30647879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 4 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL4513149 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513149 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine