Compound Detail
CHEMBL572945
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COc1ccc(C2CNC3=C2C2=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL572945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSMRAICSHHOMFS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.22
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19897281 |
| NON-PROTEIN TARGET | IC50 | = | 18300.0 | nM | 4.74 | Cytotoxicity against human U373 cells after 72 hrs by MTT assay | 19897281 |
| PC-3 | IC50 | = | 20500.0 | nM | 4.69 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 19897281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19897281 | 10.1016/j.ejmech.2009.10.019 | NON-PROTEIN TARGET | 1 |
| 19897281 | 10.1016/j.ejmech.2009.10.019 | A549 | 1 |
| 19897281 | 10.1016/j.ejmech.2009.10.019 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine