Compound Detail
CHEMBL351885
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Basic Information
| ChEMBL ID | CHEMBL351885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPCVHBNVZHAFBU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
352.3
MW (Da)
3.79
ALogP
6
HBA
2
HBD
84.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.62 | 7.585 | 24.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.75 | 5.75 | 1800.0 | 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 | 8459400 |
| Thymidylate synthase | Ki | = | 28.0 | nM | 7.55 | Inhibition of human Thymidylate synthase | 8459400 |
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific... | 8459400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8459400 | 10.1021/jm00058a010 | Thymidylate synthase | 2 |
| 8459400 | 10.1021/jm00058a010 | L1210 | 2 |
| 8459400 | 10.1021/jm00058a010 | CCRF-CEM | 1 |
| 8459400 | 10.1021/jm00058a010 | GC3/MTK- | 1 |
| 8459400 | 10.1021/jm00058a010 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine