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Compound Detail

CHEMBL242080

E319
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CC(C)(C)c1cc(O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242080
Name E319
Phase Preclinical
Structure Type MOL
InChI Key BGNXCDMCOKJUMV-UHFFFAOYSA-N
10
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

166.2
MW (Da)
2.40
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14O2
MW 166.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.76

Activity Summary

EC50 12 meas. best 5.7
IC50 8 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 5.96 5.96 1100.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.7 5.3 2000.0 2
No relevant target
CHEMBL2362975
 EC50 5.0 4.62 10000.0 2
Unchecked
CHEMBL612545
 EC50 5.0 4.96 9900.0 2
Unchecked
CHEMBL612545
 IC50 5.0 4.61 10000.0 2
Antioxidant response element
CHEMBL6066607
 EC50 4.59 4.59 25610.0 1
Radical scavenging activity
CHEMBL613712
 EC50 4.44 4.44 36000.0 1
Tyrosinase
CHEMBL1973
 IC50 4.27 4.27 54200.0 1
ADMET
CHEMBL612558
 IC50 4.22 4.22 60000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.19 4.19 65000.0 1
Nuclear factor erythroid 2-related factor 2
CHEMBL1075094
 EC50 4.04 4.04 91530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor IC50 = 1100.0 nM 5.96 Inhibition of [3H]-BTZO-1 binding to recombinant human C-terminal His-tagged MIF... 21168764
Nuclear receptor subfamily 1 group I member 2 EC50 = 2000.0 nM 5.7 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
No relevant target EC50 = 10000.0 nM 5.0 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 30178674
Unchecked EC50 = 9900.0 nM 5.0 Inhibition of influenza H3N2 A/X-31 hemagglutinin 3 expressed in HeLa cells asse... 31753804
Unchecked IC50 = 10000.0 nM 5.0 Antioxidant activity assessed as inhibition of ferrous chloride-induced lipid pe... 28885836
Unchecked EC50 = 12000.0 nM 4.92 Inhibition of Influenza A virus H3N2 A/X-31 hemagglutinin 3 E572K mutant express... 31753804
Nuclear receptor subfamily 1 group I member 2 EC50 = 12600.0 nM 4.9 Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... 20966043
Antioxidant response element EC50 = 25610.0 nM 4.59 Induction of ARE in human HepG2-ARE-C8 cells incubated for 24 hrs by luciferase ... 38704944
Radical scavenging activity EC50 = 36000.0 nM 4.44 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 23711920
Tyrosinase IC50 = 54200.0 nM 4.27 Inhibition of tyrosinase (unknown origin) 25726329
No relevant target EC50 = 57500.0 nM 4.24 Antioxidant activity assessed as DPPH radical scavenging activity 26519930
ADMET IC50 = 60000.0 nM 4.22 Cytotoxicity against mouse mutant BpRc1 cells after 48 hrs by SRB assay 26970663
Unchecked IC50 = 60000.0 nM 4.22 Cytotoxicity against mutant mouse BpRc1 cells after 48 hrs by SRB assay -
NON-PROTEIN TARGET EC50 = 65000.0 nM 4.19 Antioxidant activity assessed as hydroxyl radical scavenging activity after 1 hr... 23711920
Nuclear factor erythroid 2-related factor 2 EC50 = 91530.0 nM 4.04 Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs... 24053646

Literature References

PubMed DOI Target Context # Activities
34292749 10.1021/acs.jmedchem.1c00282 Unchecked 8
31859162 10.1016/j.bmcl.2019.126853 Nuclear factor erythroid 2-related factor 2 6
31283229 10.1021/acs.jmedchem.9b00818 Nuclear factor erythroid 2-related factor 2 6
32159343 10.1021/acs.jnatprod.9b01265 Mus musculus 6
27316545 10.1016/j.bmc.2016.05.056 Nuclear factor erythroid 2-related factor 2 6
30196061 10.1016/j.ejmech.2018.08.071 Nuclear factor erythroid 2-related factor 2 6
24053646 10.1021/jm400944k Nuclear factor erythroid 2-related factor 2 6
35253427 10.1021/acs.jmedchem.1c02210 Unchecked 5
28399452 10.1016/j.ejmech.2017.04.008 Nuclear factor erythroid 2-related factor 2 5
24512214 10.1021/jm5000529 Kelch-like ECH-associated protein 1 5
26970663 10.1016/j.bmc.2016.02.041 Unchecked 5
26519930 10.1016/j.ejmech.2015.10.029 Nuclear factor erythroid 2-related factor 2 4
35253427 10.1021/acs.jmedchem.1c02210 THP-1 4
37689216 10.1016/j.bmcl.2023.129468 Nuclear factor erythroid 2-related factor 2 4
- 10.1039/C6MD00456C Unchecked 4
30407007 10.1021/acs.jnatprod.8b00728 PC-12 4
28238613 10.1016/j.bmcl.2017.02.006 PC-12 4
- 10.1039/C6MD00456C Nuclear factor erythroid 2-related factor 2 4
30178674 10.1021/acs.jnatprod.8b00397 No relevant target 3
23711920 10.1016/j.bmcl.2013.05.004 NON-PROTEIN TARGET 3

Data from ChEMBL 36 via Core Engine