Compound Detail
CHEMBL347223
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CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL347223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRFBRXIIMGWDFH-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
1.60
ALogP
8
HBA
5
HBD
179.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Dihydrofolate reductase CHEMBL3243913 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 37.0 | nM | 7.43 | Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate | 850245 |
| Thymidylate synthase | IC50 | = | 290.0 | nM | 6.54 | Ability to inhibit thymidylate synthase derived from human leukemia K562 cells | 3470522 |
| Dihydrofolate reductase | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate ... | 850245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 850245 | 10.1021/jm00214a030 | Dihydrofolate reductase | 2 |
| 3470522 | 10.1021/jm00387a016 | Thymidylate synthase | 1 |
| 410932 | 10.1021/jm00221a038 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine