Compound Detail
CHEMBL53633
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CN1CCN(Cc2cc(Nc3cc(-c4ccc5ccccc5c4)nc4ccccc34)cc(CN3CCN(C)CC3)c2O)CC1
Basic Information
| ChEMBL ID | CHEMBL53633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQEWAUJKEHDOBI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
6.00
ALogP
7
HBA
2
HBD
58.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.62 | 9.62 | 0.2 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.62 | 9.62 | 0.2 | 1 |
| WEHI CHEMBL612804 | EC50 | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.24 | nM | 9.62 | Concentration required for half-maximal inhibition of CpG-ODN effect on thymidin... | 10406648 |
| WEHI | EC50 | = | 0.2399 | nM | 9.62 | Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI ... | 17049254 |
| Unchecked | EC50 | = | 0.24 | nM | 9.62 | Antagonist activity at mouse CpG-oligonucleotide in mouse WEHI-231 cells assesse... | 34107682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10406648 | 10.1016/s0960-894x(99)00291-7 | NON-PROTEIN TARGET | 1 |
| 10406648 | 10.1016/s0960-894x(99)00291-7 | ADMET | 1 |
| 17049254 | 10.1016/j.bmc.2006.09.059 | WEHI | 1 |
| 34107682 | 10.1021/acs.jmedchem.1c00300 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine