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Compound Detail

CHEMBL4466158

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CC(C)Oc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466158
Phase Preclinical
Structure Type MOL
InChI Key XUMKYAVJJZYABR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.60
ALogP
6
HBA
1
HBD
73.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN2O4
MW 400.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Short transient receptor potential channel 5
CHEMBL1250411
 IC50 8.58 8.315 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Short transient receptor potential channel 5 IC50 = 2.64 nM 8.58 Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed a... 27326323
Short transient receptor potential channel 5 IC50 = 9.0 nM 8.05 Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed a... 27326323

Literature References

PubMed DOI Target Context # Activities
27326323 10.1021/acsmedchemlett.6b00182 Short transient receptor potential channel 5 2
30943030 10.1021/acs.jmedchem.8b01954 Short transient receptor potential channel 5 1

Data from ChEMBL 36 via Core Engine