Compound Detail
CHEMBL1818548
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Cc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1818548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJPUYFHYMITYSX-INIZCTEOSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
3.11
ALogP
7
HBA
5
HBD
161.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) CHEMBL1795153 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.85 | 5.81 | 1400.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolat... | 21550809 |
| Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) | IC50 | = | 820.0 | nM | 6.09 | Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to d... | 21550809 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Toxoplasma gondii DHFR by spectrophotometry | 21550809 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to ... | 21550809 |
| Dihydrofolate reductase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Escherichia coli DHFR by spectrophotometry | 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