Compound Detail
CHEMBL400304
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Basic Information
| ChEMBL ID | CHEMBL400304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOPHNKCVGRPMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
1.66
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of Toxoplasma gondii DHFR | 18072727 |
| Thymidylate synthase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human thymidylate synthase | 18072727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18072727 | 10.1021/jm701052u | Unchecked | 5 |
| 18072727 | 10.1021/jm701052u | Thymidylate synthase | 3 |
| 18072727 | 10.1021/jm701052u | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine