Compound Detail
CHEMBL158542
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Basic Information
| ChEMBL ID | CHEMBL158542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MISCAJYFZRNJLO-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.26
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.7
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.7 | 7.385 | 20.0 | 4 |
| L1210 CHEMBL386 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| GC3/MTK- CHEMBL614157 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 20.0 | nM | 7.7 | Binding affinity against recombinant human thymidylate synthase | 9057854 |
| Thymidylate synthase | Ki | = | 43.0 | nM | 7.37 | Binding affinity against recombinant thymidylate synthase in Escherichia coli | 9057854 |
| Thymidylate synthase | Ki | = | 46.0 | nM | 7.34 | Binding affinity against recombinant human thymidylate synthase | 9057854 |
| Thymidylate synthase | Ki | = | 74.0 | nM | 7.13 | Binding affinity against recombinant thymidylate synthase in Escherichia coli | 9057854 |
| L1210 | IC50 | = | 1200.0 | nM | 5.92 | Inhibitory activity against murine L1210 leukemic cell lines. | 9057854 |
| CCRF-CEM | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against human CCRF-CEM leukemic cell lines. | 9057854 |
| GC3/MTK- | IC50 | = | 2800.0 | nM | 5.55 | Inhibitory activity against GC3/M TK- human adreno carcinoma cell lines. | 9057854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057854 | 10.1021/jm960613f | Thymidylate synthase | 4 |
| 9057854 | 10.1021/jm960613f | L1210 | 1 |
| 9057854 | 10.1021/jm960613f | CCRF-CEM | 1 |
| 9057854 | 10.1021/jm960613f | GC3/MTK- | 1 |
| 9057854 | 10.1021/jm960613f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine