Compound Detail
CHEMBL130639
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Basic Information
| ChEMBL ID | CHEMBL130639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOYSEOCCEVHZSJ-YCRREMRBSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
3.31
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.57
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromal cell-derived factor 1 CHEMBL3286074 | Ki | 5.75 | 5.75 | 1780.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.57 | 4.99 | 2700.0 | 2 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromal cell-derived factor 1 | Ki | = | 1780.0 | nM | 5.75 | Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhib... | 30106292 |
| RAW264.7 | IC50 | = | 2700.0 | nM | 5.57 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21988173 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined | 8254620 |
| Cyclooxygenase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of cyclooxygenase in rat RBL1 cells | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of 5-lipoxygenase in rat RBL1 cells | - |
| RAW264.7 | IC50 | = | 38600.0 | nM | 4.41 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21988173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21988173 | 10.1021/jm200946h | NON-PROTEIN TARGET | 9 |
| 21988173 | 10.1021/jm200946h | RAW264.7 | 6 |
| - | 10.1007/s00044-012-9969-1 | Mus musculus | 6 |
| 28525839 | 10.1016/j.ejmech.2017.05.025 | SH-SY5Y | 3 |
| 8254620 | 10.1021/jm00076a019 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8254620 | 10.1021/jm00076a019 | Cyclooxygenase | 1 |
| 8254620 | 10.1021/jm00076a019 | Rattus norvegicus | 1 |
| 21988173 | 10.1021/jm200946h | Unchecked | 1 |
| 21988173 | 10.1021/jm200946h | MAP kinase p38 | 1 |
| - | 10.1007/s00044-012-9969-1 | Rattus norvegicus | 1 |
| - | 10.1007/s00044-013-0745-7 | Cyclooxygenase | 1 |
| - | 10.1007/s00044-013-0745-7 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | Stromal cell-derived factor 1 | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine