Compound Detail
CHEMBL3763393
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N=C(NC(=O)Nc1ccccc1)c1ccc(OCCCCCCCOc2ccc(C(=N)NC(=O)Nc3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3763393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFHPDSSJXBDTSB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
7.39
ALogP
6
HBA
6
HBD
148.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.4 | 6.35 | 400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 400.0 | nM | 6.4 | Growth inhibition of human WM115 cells expressing high levels of S100-B by SYBR ... | 26727270 |
| NON-PROTEIN TARGET | EC50 | = | 500.0 | nM | 6.3 | Growth inhibition of human WM115 cells expressing low levels of S100-B by SYBR G... | 26727270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26727270 | 10.1021/acs.jmedchem.5b01369 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine