Compound Detail
CHEMBL3403190
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O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3403190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQAREGHVTIHGAM-DTQAZKPQSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
6.54
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 7.92 | 7.905 | 12.0 | 2 |
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | IC50 | 7.6 | 7.585 | 25.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 324000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 28000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.65 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 62545.01 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| F | 26.0 | % | Cavia porcellus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 7.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibit... | 26200813 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... | 25800431 |
| Cysteinyl leukotriene receptor 2 | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... | 25800431 |
| Cysteinyl leukotriene receptor 2 | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibi... | 26200813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25800431 | 10.1016/j.bmc.2015.03.011 | Rattus norvegicus | 8 |
| 25800431 | 10.1016/j.bmc.2015.03.011 | Cavia porcellus | 3 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | Cavia porcellus | 3 |
| 25800431 | 10.1016/j.bmc.2015.03.011 | No relevant target | 2 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | No relevant target | 2 |
| 25800431 | 10.1016/j.bmc.2015.03.011 | Cysteinyl leukotriene receptor 1 | 1 |
| 25800431 | 10.1016/j.bmc.2015.03.011 | Cysteinyl leukotriene receptor 2 | 1 |
| 25800431 | 10.1016/j.bmc.2015.03.011 | ADMET | 1 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | Cysteinyl leukotriene receptor 1 | 1 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | Cysteinyl leukotriene receptor 2 | 1 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine