Compound Detail
CHEMBL374858
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CC(C)C[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL374858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHDGSIXBPFGBGK-DBXHPQGGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
5.38
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toxoplasma gondii CHEMBL612888 | IC50 | 4.9 | 4.6 | 12500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toxoplasma gondii | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of Toxoplasma gondii 2F1 invasion in HFF cells by red/green invasion ... | 17145790 |
| Toxoplasma gondii | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of microsome protein secretion in Toxoplasma gondii 2F1 | 17145790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17145790 | 10.1128/aac.01059-06 | Toxoplasma gondii | 9 |
Data from ChEMBL 36 via Core Engine