Compound Detail
CHEMBL96148
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COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
Basic Information
| ChEMBL ID | CHEMBL96148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFEXLDAKJKRVGR-CUUNVARJSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
-0.18
ALogP
9
HBA
4
HBD
169.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.96 | 5.3133 | 1100.0 | 3 |
| Thymidylate synthase CHEMBL1952 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| CEM-TK(+) CHEMBL614029 | IC50 | 4.06 | 4.06 | 86500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 320.0 | nM | 6.5 | In vitro cytotoxicity of compounds were determined on Inhibition of human leukem... | 8917645 |
| L1210 | IC50 | = | 410.0 | nM | 6.39 | In vitro cytotoxicity of compounds were determined on murine leukemia cell line ... | 8917645 |
| Thymidylate synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 T... | 8917645 |
| Thymidylate synthase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of cellular thymidylate synthase activity of human leukemia cell line... | 8917645 |
| Thymidylate synthase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of cellular thymidylate synthase activity of murine leukemia cell lin... | 8917645 |
| Thymidylate synthase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of cellular thymidylate synthase activity of murine leukemia cell lin... | 8917645 |
| CEM-TK(+) | IC50 | = | 86500.0 | nM | 4.06 | In vitro cytotoxicity of compounds were determined on Inhibition of human leukem... | 8917645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917645 | 10.1021/jm9603680 | Thymidylate synthase | 6 |
| 8917645 | 10.1021/jm9603680 | Unchecked | 3 |
| 11597404 | 10.1016/s0960-894x(01)00513-3 | CCRF-CEM | 2 |
| 8917645 | 10.1021/jm9603680 | L1210 | 1 |
| 8917645 | 10.1021/jm9603680 | CCRF-CEM | 1 |
| 8917645 | 10.1021/jm9603680 | CEM-TK(+) | 1 |
| 8917645 | 10.1021/jm9603680 | L929 | 1 |
| 11597404 | 10.1016/s0960-894x(01)00513-3 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine