Compound Detail
CHEMBL1257080
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Cc1nc(/N=N/c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1257080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCUDBCPCDKEAKO-GLCFPVLVSA-K |
| Parent Compound | CHEMBL119235 |
| Active Moiety | CHEMBL119235 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.3
MW (Da)
2.63
ALogP
8
HBA
4
HBD
179.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.75 | 5.725 | 1800.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
| Cyclin-dependent kinase 2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
| Unchecked | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of Aspergillus fumigatus AGM1 | 29294275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36701569 | 10.1021/acs.jmedchem.2c01731 | Cyclin-dependent kinase 2 | 3 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 29294275 | 10.1021/acs.jmedchem.7b01413 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine