Compound Detail
CHEMBL5427789
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CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(C4)CN(C(C)C)C5)cc3OC)c12
Basic Information
| ChEMBL ID | CHEMBL5427789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDKPMMVGAOTICF-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
3.41
ALogP
10
HBA
3
HBD
127.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | EC50 | 6.87 | 6.87 | 134.0 | 1 |
| Toll-like receptor 7 CHEMBL6085 | EC50 | 6.2 | 6.2 | 626.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 134.0 | nM | 6.87 | Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... | 38352849 |
| Toll-like receptor 7 | EC50 | = | 626.0 | nM | 6.2 | Agonist activity at mouse TLR7 | 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 | 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