Compound Detail
CHEMBL5404588
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Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5404588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAMQOEBTONSQRF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5498963 |
| Active Moiety | CHEMBL5498963 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
2.40
ALogP
7
HBA
3
HBD
160.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.99 | 5.585 | 1030.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
| Cyclin-dependent kinase 2 | IC50 | = | 6600.0 | nM | 5.18 | 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 | 4 |
Data from ChEMBL 36 via Core Engine