Compound Detail
CHEMBL252132
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Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL252132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQXAYLIDIPHGSK-ZDUSSCGKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
0.71
ALogP
7
HBA
5
HBD
180.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.64 | 7.14 | 23.0 | 2 |
| Thymidylate synthase CHEMBL1952 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | Inhibition of Toxoplasma gondii DHFR | 18072727 |
| Thymidylate synthase | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human thymidylate synthase | 18072727 |
| Thymidylate synthase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Escherichia coli thymidylate synthase | 18072727 |
| Dihydrofolate reductase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant DHFR | 18072727 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of Toxoplasma gondii thymidylate synthase | 18072727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18072727 | 10.1021/jm701052u | Unchecked | 5 |
| 18072727 | 10.1021/jm701052u | Thymidylate synthase | 2 |
| 18072727 | 10.1021/jm701052u | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine