Compound Detail
CHEMBL4456834
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Basic Information
| ChEMBL ID | CHEMBL4456834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIVLWIBQXXJWKL-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
304.8
MW (Da)
1.62
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.34 | 7.34 | 45.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.34 | 7.34 | 45.7 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.31 | 6.135 | 490.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 6.76 | nM | 8.17 | TBD: TBD | - |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 7.59 | nM | 8.12 | TBD: TBD | - |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 45.9 | nM | 7.34 | Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 compe... | 30624926 |
| Unchecked | IC50 | = | 45.7 | nM | 7.34 | TBD: TBD | - |
| Dihydrofolate reductase | IC50 | = | 490.0 | nM | 6.31 | TBD: TBD | - |
| Dihydrofolate reductase | IC50 | = | 490.0 | nM | 6.31 | TBD: TBD | - |
| Dihydrofolate reductase | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells usin... | 30624926 |
| Dihydrofolate reductase | IC50 | = | 1096.0 | nM | 5.96 | 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