Compound Detail
CHEMBL5091556
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Basic Information
| ChEMBL ID | CHEMBL5091556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWEMXJGXMAQTMM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
3.13
ALogP
9
HBA
1
HBD
68.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 4.75 | 4.75 | 17840.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.74 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 1.868 | hr | Homo sapiens |
| T1/2 | 0.5033 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 90.0 | nM | 7.05 | Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
| Toll-like receptor 7 | IC50 | = | 17840.0 | nM | 4.75 | Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142551 | 10.1021/acs.jmedchem.1c00532 | ADMET | 12 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | HCT-116 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Unchecked | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Toll-like receptor 9 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Toll-like receptor 7 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | No relevant target | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Liver | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | HepG2 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | H9c2 | 1 |
Data from ChEMBL 36 via Core Engine