Compound Detail
CHEMBL301256
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Basic Information
| ChEMBL ID | CHEMBL301256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFBJYFVJYIGZBN-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.93
ALogP
5
HBA
2
HBD
92.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Ki 4 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.88 | 7.695 | 13.1 | 2 |
| Thymidylate synthase CHEMBL6137 | Ki | 7.37 | 7.37 | 43.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.41 | 5.41 | 3900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 13.1 | nM | 7.88 | Inhibition of human Thymidylate synthase (TS) | 1548676 |
| Thymidylate synthase | Ki | = | 31.0 | nM | 7.51 | Inhibition of human Thymidylate synthase (Ki) | 2066965 |
| Thymidylate synthase | Ki | = | 43.0 | nM | 7.37 | Inhibition of Thymidylate synthase of Escherichia coli (Ki) | 2066965 |
| Thymidylate synthase | Ki | = | 43.0 | nM | 7.37 | Inhibition of Escherichia coli Thymidylate synthase (TS) | 1548676 |
| L1210 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas... | 2066965 |
| L1210 | IC50 | = | 2000.0 | nM | 5.7 | Compound was tested for the inhibition of mouse L1210 leukemia cell growth | 1548676 |
| CCRF-CEM | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien... | 2066965 |
| CCRF-CEM | IC50 | = | 3900.0 | nM | 5.41 | Compound was tested for the inhibition of human CCRF-CEM leukemia cell growth | 1548676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066965 | 10.1021/jm00111a001 | Thymidylate synthase | 4 |
| 1548676 | 10.1021/jm00083a007 | Thymidylate synthase | 4 |
| 2066965 | 10.1021/jm00111a001 | L1210 | 1 |
| 2066965 | 10.1021/jm00111a001 | CCRF-CEM | 1 |
| 2066965 | 10.1021/jm00111a001 | GC3/MTK- | 1 |
| 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