Compound Detail
CHEMBL4062848
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Cc1nn(-c2ccc(C#N)cc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL4062848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSRCTQYWPKHECC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.40
ALogP
8
HBA
2
HBD
165.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | IC50 | 7.47 | 7.47 | 33.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 | IC50 | = | 33.8 | nM | 7.47 | Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis | 28433679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28433679 | 10.1016/j.ejmech.2017.03.090 | Serine/threonine-protein kinase Chk2 | 6 |
| 28433679 | 10.1016/j.ejmech.2017.03.090 | MCF7 | 5 |
| 28433679 | 10.1016/j.ejmech.2017.03.090 | HepG2 | 1 |
| 28433679 | 10.1016/j.ejmech.2017.03.090 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine