Compound Detail
CHEMBL2113720
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COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(CNC(=O)N(C)O)c1OCCSc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2113720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZVBMKDVEPGGFK-DQEYMECFSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
633.2
MW (Da)
6.67
ALogP
9
HBA
2
HBD
108.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-activating factor receptor CHEMBL250 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.11 | 5.11 | 7800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-activating factor receptor | IC50 | = | 10.0 | nM | 8.0 | Displacement of [3H]PAF from PAF receptor of human platelet membranes | 9599246 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leu... | 9599246 |
| Homo sapiens | IC50 | = | 7800.0 | nM | 5.11 | Compound was evaluated for inhibiting production of LTB4 in calcium Ionophore (A... | 9599246 |
| Homo sapiens | IC50 | = | 7800.0 | nM | 5.11 | In vitro inhibition of LTB4 production in human whole blood | 9599246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599246 | 10.1021/jm980046r | Mus musculus | 7 |
| 9599246 | 10.1021/jm980046r | Homo sapiens | 2 |
| 9599246 | 10.1021/jm980046r | Platelet-activating factor receptor | 1 |
| 9599246 | 10.1021/jm980046r | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 9599246 | 10.1021/jm980046r | Unchecked | 1 |
| 9599246 | 10.1021/jm980046r | ADMET | 1 |
Data from ChEMBL 36 via Core Engine