Compound Detail
CHEMBL5413135
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Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])O)c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5413135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHWIRFKQZFSILU-MKMLRUMESA-K |
| Parent Compound | CHEMBL131091 |
| Active Moiety | CHEMBL131091 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.4
MW (Da)
2.49
ALogP
13
HBA
5
HBD
293.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.25 | 5.21 | 5600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
| Cyclin-dependent kinase 2 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36701569 | 10.1021/acs.jmedchem.2c01731 | Cyclin-dependent kinase 2 | 3 |
Data from ChEMBL 36 via Core Engine