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Compound Detail

CHEMBL3623554

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CC(C)(C)c1cccc(C(=O)C(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623554
Phase Preclinical
Structure Type MOL
InChI Key ACIBUVSZJSBTER-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
3.43
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.69
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 C12H14F2O
MW 212.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.95

Activity Summary

IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 8.22 8.14 6.0 2
Acetylcholinesterase
CHEMBL2046266
 IC50 8.04 8.025 9.1 2
Unchecked
CHEMBL612545
 IC50 6.0 5.89 996.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 6.05 nM 8.22 Inhibition of recombinant human AChE after 10 mins by Ellman assay 26386602
Acetylcholinesterase IC50 = 8.69 nM 8.06 Inhibition of recombinant human AChE after 60 mins by Ellman assay 26386602
Acetylcholinesterase IC50 = 9.12 nM 8.04 Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm... 26386602
Acetylcholinesterase IC50 = 9.79 nM 8.01 Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm... 26386602
Unchecked IC50 = 996.0 nM 6.0 Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E... 26386602
Unchecked IC50 = 1650.0 nM 5.78 Inhibition of Anopheles gambiae AChE G119S mutant after 10 mins by Ellman assay 26386602

Literature References

PubMed DOI Target Context # Activities
26386602 10.1016/j.bmcl.2015.09.019 Acetylcholinesterase 4
26386602 10.1016/j.bmcl.2015.09.019 Unchecked 2
26386602 10.1016/j.bmcl.2015.09.019 Anopheles gambiae 1

Data from ChEMBL 36 via Core Engine