Compound Detail
CHEMBL157775
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Basic Information
| ChEMBL ID | CHEMBL157775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUAOABMYANLMAG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
0.52
ALogP
9
HBA
5
HBD
208.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.54 | 4.54 | 28800.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 4.3 | 4.3 | 49900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 1950.0 | nM | 5.71 | Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells | 1995883 |
| Thymidylate synthase | IC50 | = | 28800.0 | nM | 4.54 | Inhibition of thymidylate synthase (TS) in human | 1995883 |
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 49900.0 | nM | 4.3 | Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 c... | 1995883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1995883 | 10.1021/jm00106a021 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 1995883 | 10.1021/jm00106a021 | Bifunctional purine biosynthesis protein ATIC | 1 |
| 1995883 | 10.1021/jm00106a021 | Thymidylate synthase | 1 |
| 1995883 | 10.1021/jm00106a021 | Dihydrofolate reductase | 1 |
| 1995883 | 10.1021/jm00106a021 | MCF7 | 1 |
| 1995883 | 10.1021/jm00106a021 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine