Compound Detail
CHEMBL1818549
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1818549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWSZZBTVVLTRPO-KRWDZBQOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
3.33
ALogP
7
HBA
4
HBD
152.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) CHEMBL1795153 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.75 | 5.59 | 1800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolat... | 21550809 |
| Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) | IC50 | = | 850.0 | nM | 6.07 | Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to d... | 21550809 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of Toxoplasma gondii DHFR by spectrophotometry | 21550809 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to ... | 21550809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21550809 | 10.1016/j.bmc.2011.03.067 | Thymidylate synthase | 2 |
| 21550809 | 10.1016/j.bmc.2011.03.067 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 21550809 | 10.1016/j.bmc.2011.03.067 | Dihydrofolate reductase | 2 |
| 21550809 | 10.1016/j.bmc.2011.03.067 | Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) | 1 |
Data from ChEMBL 36 via Core Engine