Compound Detail
CHEMBL5404211
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
Basic Information
| ChEMBL ID | CHEMBL5404211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XESJWGJLVUUJSX-QHCPKHFHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
3.96
ALogP
11
HBA
3
HBD
136.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Toll-like receptor 7 CHEMBL6085 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... | 38352849 |
| Toll-like receptor 7 | EC50 | = | 29.0 | nM | 7.54 | Agonist activity at mouse TLR7 | 38352849 |
| T-cell | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against PHA-activated T-cells (unknown origin) assessed as inhibiti... | 38352849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 3A4 | 3 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Toll-like receptor 7 | 2 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | ADMET | 2 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | T-cell | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 1A2 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2C19 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2C9 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2D6 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2C8 | 1 |
Data from ChEMBL 36 via Core Engine