Compound Detail
CHEMBL268100
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Basic Information
| ChEMBL ID | CHEMBL268100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWZBDJQINXKZCI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.09
ALogP
6
HBA
2
HBD
102.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.48 | 6.39 | 330.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.82 | 4.935 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 280.0 | nM | 6.55 | Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... | 7699716 |
| L1210 (1565) | IC50 | = | 330.0 | nM | 6.48 | Relative resistance was measured in L1210:1565 cell line | 7699716 |
| L1210 (1565) | IC50 | = | 500.0 | nM | 6.3 | Concentration to inhibit cell growth was measured on L1210:1565 cell line | 7699716 |
| L1210 | IC50 | = | 1500.0 | nM | 5.82 | Ability to inhibit cell growth was measured on L1210 cells(horse serum) | 7699716 |
| L1210 | IC50 | = | 90000.0 | nM | 4.05 | The IC50 was measured on L1210 cell lines incubated with compounds at concentrat... | 7699716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699716 | 10.1021/jm00006a019 | L1210 | 2 |
| 7699716 | 10.1021/jm00006a019 | L1210 (1565) | 2 |
| 7699716 | 10.1021/jm00006a019 | Thymidylate synthase | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine