Compound Detail
CHEMBL1164975
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Basic Information
| ChEMBL ID | CHEMBL1164975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWLSOWXNZPKENC-ZETCQYMHSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
2.73
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Ki 1 meas. best 4.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 4.01 | 4.01 | 98200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.32 | hr | Simiiformes |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV... | 19848434 |
| Cytochrome P450 1A2 | Ki | = | 98200.0 | nM | 4.01 | Mechanism based inhibition of human cytochrome P450 1A2 measured by phenacetin O... | 16248836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9207936 | 10.1021/jm9700474 | ADMET | 2 |
| 19848434 | 10.1021/np900465e | Polyunsaturated fatty acid lipoxygenase ALOX12 | 2 |
| 19848434 | 10.1021/np900465e | Unchecked | 2 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 1A2 | 2 |
| 19848434 | 10.1021/np900465e | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 19848434 | 10.1021/np900465e | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine