Compound Detail
CHEMBL5279457
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Basic Information
| ChEMBL ID | CHEMBL5279457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQPHIGGVONVAFD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.95
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL6065 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 0.96 | nM | 9.02 | Inhibition of Mycobacterium tuberculosis DHFR | 32298876 |
| HGC-27 | IC50 | = | 29.0 | nM | 7.54 | Cytotoxicity against human HGC-27 cells measured after 72 hrs by MTT assay | 37698518 |
| HCT-116 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human HCT-116 cells measured after 72 hrs by MTT assay | 37698518 |
| HepG2 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human HepG2 cells measured after 72 hrs by MTT assay | 37698518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Dihydrofolate reductase | 2 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Staphylococcus aureus | 2 |
| 32298876 | 10.1016/j.ejmech.2020.112268 | Mycobacterium tuberculosis | 1 |
| 32298876 | 10.1016/j.ejmech.2020.112268 | Dihydrofolate reductase | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Staphylococcus epidermidis | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Enterococcus faecalis | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Escherichia coli | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | MCF7 | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | HGC-27 | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | HCT-116 | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine