Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL12594

E-5110
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
CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12594
Name E-5110
Phase Preclinical
Structure Type MOL
InChI Key NJTQENWDJVHUOX-GXDHUFHOSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
4.16
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29NO3
MW 331.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.15

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 7.52 7.52 30.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 7.4 7.4 40.0 2
Homo sapiens
CHEMBL372
 IC50 6.6 6.6 250.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.25 5.57 560.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 30.0 nM 7.52 Compound is evaluated for inhibitory effect on the generation of Prostaglandin E... 3118023
Cyclooxygenase IC50 = 40.0 nM 7.4 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221
Cyclooxygenase IC50 = 40.0 nM 7.4 Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla... 8478906
Homo sapiens IC50 = 250.0 nM 6.6 Compound is evaluated for inhibitory effect on the generation of Leukotriene B4 ... 3118023
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 560.0 nM 6.25 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4300.0 nM 5.37 Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4... 8478906
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 8100.0 nM 5.09 Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells 1847426

Literature References

PubMed DOI Target Context # Activities
3118023 10.1021/jm00394a011 Rattus norvegicus 12
8295221 10.1021/jm00028a017 Rattus norvegicus 3
8478906 10.1021/jm00060a017 Rattus norvegicus 3
1847426 10.1021/jm00106a006 Rattus norvegicus 2
1847426 10.1021/jm00106a006 Cyclooxygenase 1
1847426 10.1021/jm00106a006 Polyunsaturated fatty acid 5-lipoxygenase 1
3118023 10.1021/jm00394a011 Homo sapiens 1
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1
8478906 10.1021/jm00060a017 No relevant target 1
8478906 10.1021/jm00060a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8478906 10.1021/jm00060a017 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine