Compound Detail
CHEMBL575217
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Basic Information
| ChEMBL ID | CHEMBL575217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATFDKOLABYIYCC-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.40
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Dihydrofolate reductase CHEMBL2329 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 7.38 | 7.38 | 42.0 | 2 |
| Dihydrofolate reductase CHEMBL3988594 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.12 | 6.12 | 750.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of Candida glabrata DHFR | 22815313 |
| Dihydrofolate reductase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... | 19560363 |
| Dihydrofolate reductase | IC50 | = | 42.0 | nM | 7.38 | Inhibition of Staphylococcus aureus DHFR | 22815313 |
| Dihydrofolate reductase | IC50 | = | 42.0 | nM | 7.38 | Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... | - |
| Dihydrofolate reductase | IC50 | = | 190.0 | nM | 6.72 | Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... | - |
| Dihydrofolate reductase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola... | 19560363 |
| Dihydrofolate reductase | IC50 | = | 750.0 | nM | 6.12 | Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... | - |
| ADMET | IC50 | = | 47000.0 | nM | 4.33 | Cytotoxicity against human MCF10A cells after 4 hrs by alamar blue assay | 19560363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19560363 | 10.1016/j.bmc.2009.06.021 | Dihydrofolate reductase | 2 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Unchecked | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Candida albicans | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | ADMET | 1 |
| 22815313 | 10.1124/dmd.112.046870 | Dihydrofolate reductase | 1 |
| 22815313 | 10.1124/dmd.112.046870 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine