Compound Detail
CHEMBL4544467
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Basic Information
| ChEMBL ID | CHEMBL4544467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWYMUWNXZFMLTG-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
2.63
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.51 | 7.51 | 30.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.51 | 7.51 | 30.9 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.67 | 6.0567 | 214.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 7.41 | nM | 8.13 | TBD: TBD | - |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 30.9 | nM | 7.51 | Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 compe... | 30624926 |
| Unchecked | IC50 | = | 30.9 | nM | 7.51 | TBD: TBD | - |
| Dihydrofolate reductase | IC50 | = | 214.0 | nM | 6.67 | TBD: TBD | - |
| Dihydrofolate reductase | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells usin... | 30624926 |
| Dihydrofolate reductase | IC50 | = | 1778.0 | nM | 5.75 | TBD: TBD | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30624926 | 10.1021/acs.jmedchem.8b01754 | Unchecked | 1 |
| 30624926 | 10.1021/acs.jmedchem.8b01754 | Dihydrofolate reductase | 1 |
| 30624926 | 10.1021/acs.jmedchem.8b01754 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine