Compound Detail
CHEMBL3935646
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
Basic Information
| ChEMBL ID | CHEMBL3935646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBQFTTUFRSSOHE-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.06
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Ki 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885643 | Ki | 6.39 | 6.39 | 410.0 | 3 |
| Toll-like receptor 1/2 CHEMBL3885643 | IC50 | 6.24 | 5.64 | 580.0 | 2 |
| Toll-like receptor 1/2 CHEMBL3885644 | IC50 | 6.24 | 6.24 | 580.0 | 2 |
| TLR2/TLR6 CHEMBL3301399 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | Ki | = | 410.0 | nM | 6.39 | Competitive inhibition of TLR1/2 (unknown origin) expressed in baculovirus infec... | - |
| Toll-like receptor 1/2 | Ki | = | 410.0 | nM | 6.39 | Inhibition of rhodamine-labeled Pam3CSK4 binding to TLR1 (unknown origin)/TLR2 (... | 32845153 |
| Toll-like receptor 1/2 | Ki | = | 410.0 | nM | 6.39 | Binding affinity to TLR1/TLR2 (unknown origin) assessed as inhibition constant | 37163340 |
| Toll-like receptor 1/2 | IC50 | = | 580.0 | nM | 6.24 | Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ... | - |
| Toll-like receptor 1/2 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of Pam3CSK4-induced TLR1/TLR2 activation in mouse RAW 264.7 cells ass... | 32845153 |
| Toll-like receptor 1/2 | IC50 | = | 580.0 | nM | 6.24 | Antagonist activity at TLR1/TLR2 (unknown origin) | 37163340 |
| TLR2/TLR6 | IC50 | = | 5600.0 | nM | 5.25 | Antagonist activity at human TLR2/TLR6 | 37163340 |
| Toll-like receptor 1/2 | IC50 | = | 9100.0 | nM | 5.04 | Antagonist activity at human TLR1/TLR2 | 37163340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37163340 | 10.1021/acs.jmedchem.2c01655 | Toll-like receptor 1/2 | 3 |
| 32845153 | 10.1021/acs.jmedchem.0c01049 | Toll-like receptor 1/2 | 2 |
| 37163340 | 10.1021/acs.jmedchem.2c01655 | TLR2/TLR6 | 1 |
Data from ChEMBL 36 via Core Engine