Compound Detail
CHEMBL84407
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O=c1cc(C2N=NN=N2)oc2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc12
Basic Information
| ChEMBL ID | CHEMBL84407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYLCVMQPTBXUOZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
6.99
ALogP
8
HBA
0
HBD
92.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.23
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 8.23 | 8.23 | 5.9 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Kd | 5.63 | 5.63 | 2340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 5.89 | nM | 8.23 | dissociation constant was determined against H1 receptor of guinea pig lung memb... | 7608912 |
| Cavia porcellus | IC50 | = | 190.0 | nM | 6.72 | Compound was evaluated for inhibition of contraction in guinea pig ileum induced... | 7608912 |
| Cysteinyl leukotriene receptor 1 | Kd | = | 2340.0 | nM | 5.63 | Dissociation constant was determined against Cysteinyl leukotriene D4 receptor o... | 7608912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608912 | 10.1021/jm00013a023 | Cavia porcellus | 2 |
| 7608912 | 10.1021/jm00013a023 | Histamine H1 receptor | 1 |
| 7608912 | 10.1021/jm00013a023 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine