Compound Detail
CHEMBL188258
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COc1cc2nc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL188258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXDUUVRQSIXOMB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
1.65
ALogP
10
HBA
1
HBD
154.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of prostate cancer (PC-3) cell proliferation | 15317457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15317457 | 10.1021/jm049752k | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine