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Compound Detail

CHEMBL105712

PHENACYL CHLORIDE
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O=C(CCl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105712
Name PHENACYL CHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key IMACFCSSMIZSPP-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

154.6
MW (Da)
2.11
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.47
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 C8H7ClO
MW 154.60
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 6.72
EC50 1 meas. best 7.52
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 7.52 7.52 30.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 IC50 5.65 5.585 2250.0 2
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.3 4.3 50000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 EC50 = 30.0 nM 7.52 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as incr... 20806939
Replicase polyprotein 1ab IC50 = 190.0 nM 6.72 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Unchecked IC50 = 2250.0 nM 5.65 Inhibition of Escherichia coli MurA using UNAG and PEP as substrate preincubated... 30321804
Unchecked IC50 = 3020.0 nM 5.52 Inhibition of Staphylococcus aureus MurA expressed in Escherichia coli using UNA... 30321804
Glycogen synthase kinase-3 beta IC50 = 50000.0 nM 4.3 Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta). 14561081
Glycogen synthase kinase-3 beta IC50 = 50000.0 nM 4.3 Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins ... 21500862
Glycogen synthase kinase-3 beta IC50 = 50000.0 nM 4.3 Inhibition of glycogen synthase kinase-3 beta (unknown origin) using GS-1 as sub... 26562543

Literature References

PubMed DOI Target Context # Activities
30321804 10.1016/j.ejmech.2018.10.010 Unchecked 6
12372498 10.1016/s0960-894x(02)00681-9 Tyrosine-protein phosphatase non-receptor type 1 3
20806939 10.1021/jm100477n Transient receptor potential cation channel subfamily A member 1 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30321804 10.1016/j.ejmech.2018.10.010 Cathepsin B 2
14561081 10.1021/jm034108b Glycogen synthase kinase-3 beta 1
21500862 10.1021/jm1016279 Glycogen synthase kinase-3 beta 1
26562543 10.1016/j.ejmech.2015.10.018 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL4495564 Chymotrypsin 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine