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Compound Detail

CHEMBL304786

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O=C1O/C(=C\c2ccc(Cl)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304786
Phase Preclinical
Structure Type MOL
InChI Key OHRFHJYUEWVXBD-ZROIWOOFSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

256.7
MW (Da)
4.01
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9ClO2
MW 256.69
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.09

Activity Summary

IC50 4 meas. best 5.82
EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.82 5.82 1500.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.7 5.7 2000.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.83 4.575 14900.0 2
Human immunodeficiency virus
CHEMBL613758
 IC50 4.62 4.62 23800.0 1

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 IC50 = 1500.0 nM 5.82 Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily A member 1 EC50 = 2000.0 nM 5.7 Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed... 23993334
Transient receptor potential cation channel subfamily M member 8 IC50 = 14900.0 nM 4.83 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334
Human immunodeficiency virus IC50 = 23800.0 nM 4.62 Inhibition of HIV replication by recombinant virus assay 16713260
Transient receptor potential cation channel subfamily M member 8 IC50 = 48100.0 nM 4.32 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334

Literature References

PubMed DOI Target Context # Activities
15982883 10.1016/j.bmcl.2005.06.031 Mus musculus 5
23993334 10.1016/j.bmcl.2013.08.039 Transient receptor potential cation channel subfamily M member 8 4
23993334 10.1016/j.bmcl.2013.08.039 Transient receptor potential cation channel subfamily A member 1 3
11591517 10.1016/s0960-894x(01)00562-5 Trypanosoma cruzi 2
16713260 10.1016/j.bmcl.2006.04.087 Human immunodeficiency virus 2
11514152 10.1016/s0960-894x(01)00387-0 Leishmania braziliensis 1
11514152 10.1016/s0960-894x(01)00387-0 Leishmania amazonensis 1
11514152 10.1016/s0960-894x(01)00387-0 Leishmania donovani 1
16713260 10.1016/j.bmcl.2006.04.087 Unchecked 1
16713260 10.1016/j.bmcl.2006.04.087 ADMET 1
16713260 10.1016/j.bmcl.2006.04.087 Protein Tat 1
16713260 10.1016/j.bmcl.2006.04.087 Nuclear factor NF-kappa-B complex 1

Data from ChEMBL 36 via Core Engine