Compound Detail
CHEMBL39617
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CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccc(Cl)n3)cc12
Basic Information
| ChEMBL ID | CHEMBL39617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTGBNEHVUCWWDU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
8.51
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.52 | 7.455 | 3.0 | 2 |
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| 5-lipoxygenase/FLAP CHEMBL2111402 | IC50 | 6.96 | 5.865 | 110.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 37.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polym... | 10476875 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 8.0 | nM | 8.1 | Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase act... | 10476875 |
| 5-lipoxygenase/FLAP | IC50 | = | 110.0 | nM | 6.96 | Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measu... | - |
| Homo sapiens | IC50 | = | 410.0 | nM | 6.39 | The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) ac... | 10476875 |
| 5-lipoxygenase/FLAP | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neut... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10476875 | 10.1016/s0960-894x(99)00399-6 | Rattus norvegicus | 3 |
| - | 10.1016/S0960-894X(96)00271-5 | 5-lipoxygenase/FLAP | 2 |
| 10476875 | 10.1016/s0960-894x(99)00399-6 | Homo sapiens | 2 |
| - | 10.1016/S0960-894X(96)00271-5 | Rattus norvegicus | 1 |
| 10476875 | 10.1016/s0960-894x(99)00399-6 | Arachidonate 5-lipoxygenase-activating protein | 1 |
Data from ChEMBL 36 via Core Engine