Compound Detail
CHEMBL1170852
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCC(Sc1nc(OCCc2ccc(OC(F)(F)F)cc2)cc(OCCc2ccc(OC(F)(F)F)cc2)n1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1170852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDDCQAHTKIBSGG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
634.6
MW (Da)
7.25
ALogP
8
HBA
1
HBD
100.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.26
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... | 21591611 |
| Unchecked | EC50 | = | 5500.0 | nM | 5.26 | Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... | 20503989 |
| Unchecked | IC50 | = | 8600.0 | nM | 5.07 | Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... | 20503989 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 10300.0 | nM | 4.99 | Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected w... | 20503989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21591611 | 10.1021/jm200092b | Polyunsaturated fatty acid 5-lipoxygenase | 4 |
| 20503989 | 10.1021/jm1003073 | Unchecked | 2 |
| 20503989 | 10.1021/jm1003073 | Peroxisome proliferator-activated receptor gamma | 2 |
| 21591611 | 10.1021/jm200092b | Prostaglandin E synthase | 2 |
| 20503989 | 10.1021/jm1003073 | Prostaglandin G/H synthase 2 | 1 |
| 20503989 | 10.1021/jm1003073 | Prostaglandin G/H synthase 1 | 1 |
| 20503989 | 10.1021/jm1003073 | CHO | 1 |
| 20503989 | 10.1021/jm1003073 | Peroxisome proliferator-activated receptor delta | 1 |
| 20503989 | 10.1021/jm1003073 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine