Compound Detail
CHEMBL5427987
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CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCNCC5)C4)cc3OC)c12
Basic Information
| ChEMBL ID | CHEMBL5427987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMDLMMMCKWONR-IBGZPJMESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
2.98
ALogP
10
HBA
4
HBD
136.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.17
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | EC50 | 6.17 | 6.17 | 668.0 | 1 |
| Toll-like receptor 7 CHEMBL6085 | EC50 | 5.72 | 5.72 | 1909.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 668.0 | nM | 6.17 | Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... | 38352849 |
| Toll-like receptor 7 | EC50 | = | 1909.0 | nM | 5.72 | Agonist activity at mouse TLR7 | 38352849 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of hERG | 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