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Compound Detail

CHEMBL504955

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CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C4C([C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC)C1(CO)C[C@H]3C(=O)C41C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504955
Phase Preclinical
Structure Type MOL
InChI Key CRKYLQFXMOPIAZ-WPWJYHCZSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

656.9
MW (Da)
7.58
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H64O7
MW 656.94
Aromatic Rings 0
Heavy Atoms 47
NP-Likeness 1.65

Activity Summary

EC50 4 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL6126
 EC50 6.76 5.9625 175.0 4

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 EC50 = 175.0 nM 6.76 Activation of mouse wild type TRPV4 expressed in HEK293 cells assessed as increa... 19361196
Transient receptor potential cation channel subfamily V member 4 EC50 = 240.0 nM 6.62 Activation of mouse TRPV4 S557A mutant expressed in HEK293 cells assessed as inc... 19361196
Transient receptor potential cation channel subfamily V member 4 EC50 = 3640.0 nM 5.44 Activation of mouse TRPV4 W586A mutant expressed in HEK293 cells assessed as inc... 19361196
Transient receptor potential cation channel subfamily V member 4 EC50 = 9360.0 nM 5.03 Activation of mouse TRPV4 Y556A mutant expressed in HEK293 cells assessed as inc... 19361196

Literature References

PubMed DOI Target Context # Activities
19361196 10.1021/jm9001007 Transient receptor potential cation channel subfamily V member 4 14
19361196 10.1021/jm9001007 HEK293 2
19361196 10.1021/jm9001007 Transient receptor potential cation channel subfamily V member 1 1
19361196 10.1021/jm9001007 Transient receptor potential cation channel subfamily V member 2 1
19361196 10.1021/jm9001007 Transient receptor potential cation channel subfamily V member 3 1

Data from ChEMBL 36 via Core Engine