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Compound Detail

CHEMBL2324347

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CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324347
Phase Preclinical
Structure Type MOL
InChI Key IHYZMEAZAIFMTN-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
3.39
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22Cl2N2O2S
MW 353.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 5.64 5.64 2300.0 4
Transient receptor potential cation channel subfamily V member 4
CHEMBL2775
 IC50 5.5 5.5 3200.0 2
Transient receptor potential cation channel subfamily V member 4
CHEMBL6126
 IC50 5.23 5.23 5900.0 2

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 = 2300.0 nM 5.64 Inhibition of TRPV4 (unknown origin) 23121096
Transient receptor potential cation channel subfamily V member 4 IC50 = 2300.0 nM 5.64 Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibit... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 2300.0 nM 5.64 Antagonist activity at TRPV4 (unknown origin) 32063431
Transient receptor potential cation channel subfamily V member 4 IC50 = 2300.0 nM 5.64 Antagonist activity at human TRPV4 32690264
Transient receptor potential cation channel subfamily V member 4 IC50 = 3200.0 nM 5.5 Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibitio... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 3200.0 nM 5.5 Antagonist activity at rat TRPV4 32690264
Transient receptor potential cation channel subfamily V member 4 IC50 = 5900.0 nM 5.23 Antagonist activity at mouse TRPV4 expressed in HEK293 cells assessed as inhibit... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 5900.0 nM 5.23 Antagonist activity at mouse TRPV4 32690264

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28523109 10.1021/acsmedchemlett.7b00094 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
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23121096 10.1021/jm3011433 Transient receptor potential cation channel subfamily V member 4 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
32063431 10.1016/j.bmcl.2020.127022 Transient receptor potential cation channel subfamily V member 4 1

Data from ChEMBL 36 via Core Engine