Compound Detail
CHEMBL1097598
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Cc1nc2ccc(CN(C)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1097598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUGXBPUAQDHYCB-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
1.37
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 6.38 | 6.38 | 416.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 416.87 | nM | 6.38 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine