Compound Detail
CHEMBL171314
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Basic Information
| ChEMBL ID | CHEMBL171314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXHLVVWBIBKYIB-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.94
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| GC3M(-) CHEMBL614501 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 24.0 | nM | 7.62 | Inhibition of human Thymidylate synthase (TS) | 1548676 |
| Thymidylate synthase | Ki | = | 40.0 | nM | 7.4 | Inhibition of Escherichia coli Thymidylate synthase (TS) | 1548676 |
| L1210 | IC50 | = | 2600.0 | nM | 5.58 | Compound was tested for the inhibition of mouse L1210 leukemia cell growth | 1548676 |
| CCRF-CEM | IC50 | = | 5100.0 | nM | 5.29 | Compound was tested for the inhibition of human CCRF-CEM leukemia cell growth | 1548676 |
| GC3M(-) | IC50 | = | 9000.0 | nM | 5.05 | Compound was tested for the inhibition of thymidine kinase deficient human adeno... | 1548676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1548676 | 10.1021/jm00083a007 | Thymidylate synthase | 4 |
| 1548676 | 10.1021/jm00083a007 | L1210 | 1 |
| 1548676 | 10.1021/jm00083a007 | CCRF-CEM | 1 |
| 1548676 | 10.1021/jm00083a007 | GC3M(-) | 1 |
Data from ChEMBL 36 via Core Engine