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Compound Detail

CHEMBL4589218

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COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN3CCCCC3)s2)c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589218
Phase Preclinical
Structure Type MOL
InChI Key RVRMOISZVRFRRJ-UHFFFAOYSA-N
Parent Compound CHEMBL4597007
Active Moiety CHEMBL4597007
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.50
ALogP
6
HBA
1
HBD
63.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33Cl2N3O3S
MW 538.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 6.92 6.92 120.0 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 4 IC50 = 120.0 nM 6.92 Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2... 31327678

Literature References

PubMed DOI Target Context # Activities
31327678 10.1016/j.bmc.2019.05.041 No relevant target 2
31327678 10.1016/j.bmc.2019.05.041 Transient receptor potential cation channel subfamily V member 4 1

Data from ChEMBL 36 via Core Engine