Compound Detail
CHEMBL5277999
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Cc1nc2c3c(c(-c4[nH]c5sc([C@@H]6C[C@@H]7C[C@H]6CN7CC(N)=O)c(C)c5c4C(C)C)cn2n1)CCC3
Basic Information
| ChEMBL ID | CHEMBL5277999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZXSUZKTUBBSLN-ABSDTBQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.83
ALogP
6
HBA
2
HBD
92.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | EC50 | 10.3 | 10.3 | 0.1 | 1 |
| Toll-like receptor 7 CHEMBL5936 | EC50 | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | EC50 | = | 0.05 | nM | 10.3 | Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for... | 37197455 |
| Toll-like receptor 7 | EC50 | = | 0.24 | nM | 9.62 | Antagonist activity at human TLR7 expressed in human PBMC cells preincubated for... | 37197455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197455 | 10.1021/acsmedchemlett.3c00131 | Toll-like receptor 7 | 1 |
| 37197455 | 10.1021/acsmedchemlett.3c00131 | Toll-like receptor 8 | 1 |
Data from ChEMBL 36 via Core Engine