Compound Detail
CHEMBL158790
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CN(Cc1ccc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL158790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMGJLQDFQCFWQP-HNNXBMFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
1.00
ALogP
9
HBA
5
HBD
191.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 2500.0 | nM | 5.6 | Ability to inhibit thymidylate synthase derived from human leukemia K562 cells | 3470522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3470522 | 10.1021/jm00387a016 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine