Compound Detail
CHEMBL3403187
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O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3403187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQXMBUWEISAGDL-DTQAZKPQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
5.61
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 2 | IC50 | = | 0.31 | nM | 9.51 | Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... | 25800431 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... | 25800431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25800431 | 10.1016/j.bmc.2015.03.011 | 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 |
Data from ChEMBL 36 via Core Engine