Compound Detail
CHEMBL4070714
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CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4070714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCFVMYQEFVBOJG-IIWAAMSUSA-L |
| Parent Compound | CHEMBL4117338 |
| Active Moiety | CHEMBL4117338 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
703.7
MW (Da)
5.53
ALogP
9
HBA
6
HBD
218.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Kd 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 4 CHEMBL5255 | IC50 | 6.2 | 5.985 | 630.0 | 2 |
| Lymphocyte antigen 96 CHEMBL2375202 | Kd | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 4 | IC50 | = | 630.0 | nM | 6.2 | Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibi... | 29494148 |
| Toll-like receptor 4 | IC50 | = | 1700.0 | nM | 5.77 | Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as ... | 29494148 |
| Lymphocyte antigen 96 | Kd | = | 14000.0 | nM | 4.85 | Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 b... | 29494148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29494148 | 10.1021/acs.jmedchem.7b01803 | Lymphocyte antigen 96 | 6 |
| 29494148 | 10.1021/acs.jmedchem.7b01803 | Toll-like receptor 4 | 4 |
| 29494148 | 10.1021/acs.jmedchem.7b01803 | TLR4-MD2 | 4 |
| 29494148 | 10.1021/acs.jmedchem.7b01803 | THP-1 | 2 |
| 29494148 | 10.1021/acs.jmedchem.7b01803 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine