Compound Detail
CHEMBL465158
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Basic Information
| ChEMBL ID | CHEMBL465158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTEXNACQROZXEV-ZRPLFPEYSA-N |
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
2.76
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 4 CHEMBL5255 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.62 | 5.535 | 2400.0 | 4 |
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | IC50 | 5.18 | 5.18 | 6580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 4 | IC50 | = | 1400.0 | nM | 5.85 | Modulation of TLR4 in human THP1 cells assessed as reduction in LPS-induced TLR4... | 32845153 |
| RAW264.7 | IC50 | = | 2400.0 | nM | 5.62 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33422907 |
| RAW264.7 | IC50 | = | 2600.0 | nM | 5.58 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33422907 |
| RAW264.7 | IC50 | = | 3400.0 | nM | 5.47 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33422907 |
| RAW264.7 | IC50 | = | 3400.0 | nM | 5.47 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33422907 |
| Ubiquitin carboxyl-terminal hydrolase 7 | IC50 | = | 6580.0 | nM | 5.18 | Inhibition of recombinant full length wild type human Flag-tagged USP7 expressed... | 33445154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33422907 | 10.1016/j.bmc.2020.115971 | RAW264.7 | 4 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 33201697 | 10.1021/acs.jmedchem.0c01464 | Unchecked | 2 |
| - | 10.6019/CHEMBL4296183 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296183 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296183 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296183 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296183 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296183 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296183 | Staphylococcus aureus | 1 |
| 32845153 | 10.1021/acs.jmedchem.0c01049 | Toll-like receptor 4 | 1 |
| 33201697 | 10.1021/acs.jmedchem.0c01464 | ADMET | 1 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | Ubiquitin carboxyl-terminal hydrolase 7 | 1 |
Data from ChEMBL 36 via Core Engine