Compound Detail
CHEMBL74688
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NC(=O)N(O)CCC#C[C@H]1CC[C@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
Basic Information
| ChEMBL ID | CHEMBL74688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBUWQTCXTJMDCD-JIMJEQGWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
3.76
ALogP
5
HBA
2
HBD
82.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.29
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 180.0 | nM | 6.75 | In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cell... | 15081022 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 510.0 | nM | 6.29 | In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay | 15081022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081022 | 10.1016/j.bmcl.2004.02.005 | Histamine H1 receptor | 1 |
| 15081022 | 10.1016/j.bmcl.2004.02.005 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine