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Compound Detail

CHEMBL3717480

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COc1cc(Cl)c(NC(=O)c2cccc(C(F)(F)F)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717480
Phase Preclinical
Structure Type MOL
InChI Key JVAVXFLYSSCKEJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.7
MW (Da)
4.63
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClF3NO3
MW 359.73
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.37

Activity Summary

EC50 3 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 5.85 5.85 1420.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 5.85 5.85 1420.0 1
Unchecked
CHEMBL612545
 EC50 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 1420.0 nM 5.85 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 1420.0 nM 5.85 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 1420.0 nM 5.85 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine