Compound Detail
CHEMBL105726
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C#CCN(Cc1ccc2nc(CNC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL105726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKVCRYISJQHHBH-QFIPXVFZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
1.25
ALogP
7
HBA
5
HBD
181.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 6.32 | 6.32 | 478.6 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 480.0 | nM | 6.32 | Concentration required for in vitro inhibition of thymidylate synthase | 2231606 |
| Thymidylate synthase | IC50 | = | 478.63 | nM | 6.32 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231606 | 10.1021/jm00173a024 | Thymidylate synthase | 1 |
| 2231606 | 10.1021/jm00173a024 | L1210 | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine