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Compound Detail

CHEMBL3716606

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CCCC(CCC)NC(=O)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716606
Phase Preclinical
Structure Type MOL
InChI Key BYERWAXWQNDKRF-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
4.40
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20F3NO
MW 287.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.95

Activity Summary

EC50 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.48 6.16 330.0 3
Unchecked
CHEMBL612545
 EC50 5.52 5.52 3030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R1/T1R3 EC50 = 330.0 nM 6.48 Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 330.0 nM 6.48 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
T1R1/T1R3 EC50 = 3030.0 nM 5.52 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 3030.0 nM 5.52 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine