Compound Detail
CHEMBL4128283
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Basic Information
| ChEMBL ID | CHEMBL4128283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUIGFYWMQAYTBT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
174.6
MW (Da)
1.24
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.13
Ki 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL3217380 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Beta-glucuronidase CHEMBL3217380 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | Ki | = | 580.0 | nM | 6.24 | Non-competitive inhibition of Escherichia coli beta-glucuronidase assessed as in... | 36001934 |
| Beta-glucuronidase | IC50 | = | 740.0 | nM | 6.13 | Non-competitive inhibition of Escherichia coli beta-glucuronidase assessed as re... | 36001934 |
| MCF7 | IC50 | = | 14900.0 | nM | 4.83 | Cytotoxicity against human MCF7 cells after 3 days by sulforhodamine B assay | 28409637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36001934 | 10.1016/j.ejmech.2022.114699 | Beta-glucuronidase | 3 |
| 28409637 | 10.1021/acs.jnatprod.6b01069 | HT-29 | 1 |
| 28409637 | 10.1021/acs.jnatprod.6b01069 | MCF7 | 1 |
| 36001934 | 10.1016/j.ejmech.2022.114699 | NAMALVA | 1 |
| 36001934 | 10.1016/j.ejmech.2022.114699 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine