Compound Detail
CHEMBL4749381
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Basic Information
| ChEMBL ID | CHEMBL4749381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFWDBRZXYWSOTD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
2.14
ALogP
6
HBA
0
HBD
71.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.19
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL4388 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of GST-tagged human TMPK expressed in Escherichia coli BL21 incubated... | 27748121 |
| Unchecked | EC50 | = | 650.0 | nM | 6.19 | Cytotoxicity in IL-3-dependent mouse 32D cells expressing Bcr-Abl after 3 days b... | 27748121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27748121 | 10.1021/acs.jmedchem.6b01280 | Unchecked | 3 |
| 27748121 | 10.1021/acs.jmedchem.6b01280 | Thymidylate kinase | 3 |
Data from ChEMBL 36 via Core Engine