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Compound Detail

CHEMBL2133556

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Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2133556
Phase Preclinical
Structure Type MOL
InChI Key NCZYSQOTAYFTNM-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
5.46
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.50
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 C26H28F3N3O2
MW 471.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.85

Activity Summary

IC50 14 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL6126
 IC50 7.77 7.77 17.0 2
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 7.75 7.2744 18.0 9
Transient receptor potential cation channel subfamily V member 4
CHEMBL2775
 IC50 6.88 6.8367 133.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 4 IC50 = 17.0 nM 7.77 Antagonist activity at mouse TRPV4 expressed in HEK293 cells assessed as inhibit... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 17.0 nM 7.77 Antagonist activity at mouse TRPV4 32690264
Transient receptor potential cation channel subfamily V member 4 IC50 = 18.0 nM 7.75 Antagonist activity at human TRPV4 32690264
Transient receptor potential cation channel subfamily V member 4 IC50 = 29.0 nM 7.54 Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed... 28284871
Transient receptor potential cation channel subfamily V member 4 IC50 = 48.0 nM 7.32 Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibit... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 48.0 nM 7.32 Antagonist activity at TRPV4 (unknown origin) 32063431
Transient receptor potential cation channel subfamily V member 4 IC50 = 57.0 nM 7.24 Antagonist activity at human TRPV4 assessed as inhibition of 4alpha-PDD-induced ... 27634196
Transient receptor potential cation channel subfamily V member 4 IC50 = 57.0 nM 7.24 Antagonist activity at human recombinant TRPV4 expressed in CHO-K1 cells assesse... 27637151
Transient receptor potential cation channel subfamily V member 4 IC50 = 57.0 nM 7.24 Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed... 28284871
Transient receptor potential cation channel subfamily V member 4 IC50 = 73.58 nM 7.13 Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells asse... 36696767
Transient receptor potential cation channel subfamily V member 4 IC50 = 133.0 nM 6.88 Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibitio... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 133.0 nM 6.88 Antagonist activity at rat TRPV4 32690264
Transient receptor potential cation channel subfamily V member 4 IC50 = 180.0 nM 6.75 Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed a... 28284871
Transient receptor potential cation channel subfamily V member 4 IC50 = 202.9 nM 6.69 Antagonist activity at human TRPV4 36696767

Literature References

PubMed DOI Target Context # Activities
36696767 10.1016/j.ejmech.2023.115137 Transient receptor potential cation channel subfamily V member 4 4
28523109 10.1021/acsmedchemlett.7b00094 Transient receptor potential cation channel subfamily V member 4 3
28284871 10.1016/j.bmc.2017.02.047 Transient receptor potential cation channel subfamily V member 4 3
32690264 10.1016/j.bmc.2020.115609 Transient receptor potential cation channel subfamily V member 4 3
36696767 10.1016/j.ejmech.2023.115137 Mus musculus 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27634196 10.1016/j.bmcl.2016.09.014 Transient receptor potential cation channel subfamily V member 4 1
27637151 10.1016/j.bmcl.2016.09.013 Transient receptor potential cation channel subfamily V member 4 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
32063431 10.1016/j.bmcl.2020.127022 Transient receptor potential cation channel subfamily V member 4 1
- 10.6019/EOS300108 HepG2 1
36696767 10.1016/j.ejmech.2023.115137 Unchecked 1

Data from ChEMBL 36 via Core Engine