Compound Detail
CHEMBL73135
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NC(=O)N(O)CCC#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
Basic Information
| ChEMBL ID | CHEMBL73135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLXQEUGDWMYWCC-AREMUKBSSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
4.35
ALogP
5
HBA
2
HBD
86.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 6.82 | 6.82 | 150.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.38 | 6.38 | 420.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 150.0 | nM | 6.82 | In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cell... | 15081022 |
| Histamine H1 receptor | Ki | = | 150.0 | nM | 6.82 | Inhibition constant against histamine H1 receptor | 16220969 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 420.0 | nM | 6.38 | In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay | 15081022 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 420.0 | nM | 6.38 | Inhibition constant against arachidonate 5-lipoxygenase | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081022 | 10.1016/j.bmcl.2004.02.005 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 15081022 | 10.1016/j.bmcl.2004.02.005 | Histamine H1 receptor | 1 |
| 15081022 | 10.1016/j.bmcl.2004.02.005 | Rattus norvegicus | 1 |
| 15081022 | 10.1016/j.bmcl.2004.02.005 | ADMET | 1 |
| 16220969 | 10.1021/jm058225d | Histamine H1 receptor | 1 |
| 16220969 | 10.1021/jm058225d | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine