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Compound Detail

CHEMBL3716237

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O=C(Nc1ccc(F)cc1F)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716237
Phase Preclinical
Structure Type MOL
InChI Key NGHCUWDIYHFKMK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
3.51
ALogP
1
HBA
1
HBD
32.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12F2N2O
MW 274.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.00

Activity Summary

EC50 3 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 5.86 5.86 1370.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 5.86 5.86 1370.0 1
Unchecked
CHEMBL612545
 EC50 5.86 5.86 1370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 1370.0 nM 5.86 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 1370.0 nM 5.86 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 1370.0 nM 5.86 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine