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Compound Detail

CHEMBL1779158

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c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779158
Phase Preclinical
Structure Type MOL
InChI Key WEWPMAKQEUSKPV-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
5.41
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2
MW 340.47
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

IC50 5 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.46 7.46 35.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 6.43 5.965 367.0 2
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 6.1 6.1 800.0 1
Hepatitis B virus
CHEMBL613497
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 IC50 = 35.0 nM 7.46 Modulation of TRPV1 (unknown origin) by fluorometric imaging plate reader analys... 27437828
Transient receptor potential cation channel subfamily M member 8 IC50 = 367.0 nM 6.43 Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibitio... 26847872
Transient receptor potential cation channel subfamily M member 8 IC50 = 800.0 nM 6.1 Antagonist activity at TRPM8 (unknown origin) 27437828
Transient receptor potential cation channel subfamily M member 8 IC50 = 3200.0 nM 5.5 Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction... 29939028
Hepatitis B virus IC50 = 13000.0 nM 4.89 Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... 21524588

Literature References

PubMed DOI Target Context # Activities
26847872 10.1021/acs.jmedchem.5b01914 Transient receptor potential cation channel subfamily M member 8 6
21524588 10.1016/j.bmc.2011.04.004 Hepatitis B virus 1
21524588 10.1016/j.bmc.2011.04.004 ADMET 1
21524588 10.1016/j.bmc.2011.04.004 Unchecked 1
26847872 10.1021/acs.jmedchem.5b01914 Transient receptor potential cation channel subfamily A member 1 1
26847872 10.1021/acs.jmedchem.5b01914 Transient receptor potential cation channel subfamily V member 1 1
29939028 10.1021/acs.jmedchem.8b00545 Transient receptor potential cation channel subfamily M member 8 1
27437828 10.1021/acs.jmedchem.6b00305 Transient receptor potential cation channel subfamily V member 1 1
27437828 10.1021/acs.jmedchem.6b00305 Transient receptor potential cation channel subfamily M member 8 1

Data from ChEMBL 36 via Core Engine