Compound Detail
CHEMBL3309957
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O=C1/C(=C/c2ccc(N3CCCC3)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(N2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3309957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRMYFAUOOIISIJ-WECXDZCISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
6.44
ALogP
4
HBA
0
HBD
26.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 19220.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.29 | 4.29 | 51320.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.24 | 4.24 | 57220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19220.0 | nM | 4.72 | Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... | 24938495 |
| Prostaglandin G/H synthase 1 | IC50 | = | 51320.0 | nM | 4.29 | Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ... | 24938495 |
| Prostaglandin G/H synthase 2 | IC50 | = | 57220.0 | nM | 4.24 | Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a... | 24938495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24938495 | 10.1016/j.bmc.2014.05.052 | Unchecked | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 1 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 2 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine