Compound Detail
CHEMBL1333995
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Basic Information
| ChEMBL ID | CHEMBL1333995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZHPHOFITPYPMO-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
49.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.56
EC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Luciferin 4-monooxygenase CHEMBL5567 | EC50 | 5.1 | 5.1 | 8017.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.48 | 4.48 | 33374.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2750.0 | nM | 5.56 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... | 26552899 |
| Beta-glucuronidase | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph... | 24844756 |
| Luciferin 4-monooxygenase | EC50 | = | 8017.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... | - |
| Toxoplasma gondii | IC50 | = | 14000.0 | nM | 4.85 | Antiparasitic activity against tachyzoite stage of Toxoplasma gondii expressing ... | 29598911 |
| Unchecked | EC50 | = | 33374.0 | nM | 4.48 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29598911 | 10.1016/j.bmcl.2018.03.036 | Toxoplasma gondii | 5 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | Beta-glucuronidase | 1 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | PC-3 | 1 |
| 26552899 | 10.1016/j.bmc.2015.10.038 | Unchecked | 1 |
| 28110817 | 10.1016/j.bmc.2016.09.042 | Unchecked | 1 |
| 28579123 | 10.1016/j.bmcl.2017.05.064 | Escherichia coli | 1 |
| 28579123 | 10.1016/j.bmcl.2017.05.064 | Unchecked | 1 |
| 28579123 | 10.1016/j.bmcl.2017.05.064 | Staphylococcus aureus | 1 |
| 29598911 | 10.1016/j.bmcl.2018.03.036 | HFF | 1 |
| 29598911 | 10.1016/j.bmcl.2018.03.036 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine