Compound Detail
CHEMBL516128
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Basic Information
| ChEMBL ID | CHEMBL516128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTBQTWVIVOSWJB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
359.5
MW (Da)
3.41
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.3 | 4.3 | 50300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Escherichia coli dihydrofolate reductase | 18605720 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 18605720 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of Mycobacterium avium DHFR using dihydrofolic acid substrate and NAD... | 18605720 |
| Dihydrofolate reductase | IC50 | = | 35600.0 | nM | 4.45 | Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NA... | 18605720 |
| Dihydrofolate reductase | IC50 | = | 50300.0 | nM | 4.3 | Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto... | 18605720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18605720 | 10.1021/jm800244v | Dihydrofolate reductase | 5 |
| 18605720 | 10.1021/jm800244v | Unchecked | 5 |
| 18605720 | 10.1021/jm800244v | Thymidylate synthase | 4 |
| 18605720 | 10.1021/jm800244v | Bifunctional dihydrofolate reductase-thymidylate synthase | 3 |
Data from ChEMBL 36 via Core Engine