Compound Detail
CHEMBL224974
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Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL224974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGRMTNYOVDPDTP-NSHDSACASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
1.34
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.66 | 5.55 | 2200.0 | 2 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Toxoplasma gondii DHFR | 16279780 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of Toxoplasma gondii thymidylate synthase | 16279780 |
| Thymidylate synthase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human thymidylate synthase | 16279780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279780 | 10.1021/jm058234m | CCRF-CEM | 5 |
| 16279780 | 10.1021/jm058234m | Folylpolyglutamate synthase, mitochondrial | 3 |
| 16279780 | 10.1021/jm058234m | Dihydrofolate reductase | 2 |
| 16279780 | 10.1021/jm058234m | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 16279780 | 10.1021/jm058234m | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine