Compound Detail
CHEMBL161025
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Basic Information
| ChEMBL ID | CHEMBL161025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOPAKVCSWOPJNE-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.59
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.3
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.3 | 6.955 | 50.0 | 4 |
| CCRF-CEM CHEMBL382 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| GC3/MTK- CHEMBL614157 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 50.0 | nM | 7.3 | Binding affinity against recombinant human thymidylate synthase | 9057854 |
| Thymidylate synthase | Ki | = | 88.0 | nM | 7.06 | Binding affinity against recombinant thymidylate synthase in Escherichia coli | 9057854 |
| Thymidylate synthase | Ki | = | 120.0 | nM | 6.92 | Binding affinity against recombinant human thymidylate synthase | 9057854 |
| Thymidylate synthase | Ki | = | 290.0 | nM | 6.54 | Binding affinity against recombinant thymidylate synthase in Escherichia coli | 9057854 |
| CCRF-CEM | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory activity against human CCRF-CEM leukemic cell lines. | 9057854 |
| L1210 | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory activity against murine L1210 leukemic cell lines. | 9057854 |
| GC3/MTK- | IC50 | = | 4200.0 | nM | 5.38 | 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