Compound Detail
CHEMBL5400486
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CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
Basic Information
| ChEMBL ID | CHEMBL5400486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHURDFGCCPFPTN-NRFANRHFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
2.75
ALogP
11
HBA
4
HBD
139.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | EC50 | 6.5 | 6.5 | 315.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.49 | 4.49 | 32600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 315.0 | nM | 6.5 | Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... | 38352849 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 32600.0 | nM | 4.49 | 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