Compound Detail
CHEMBL406575
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C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL406575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHSDRNYPBAGTMU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
993.9
MW (Da)
-1.00
ALogP
16
HBA
13
HBD
444.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 10.38 | 10.38 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 0.042 | nM | 10.38 | Compound was tested for inhibition of human (WI-L2) thymidylate synthase | 2909728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2909728 | 10.1021/jm00121a029 | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine