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Compound Detail

CHEMBL3718206

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O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718206
Phase Preclinical
Structure Type MOL
InChI Key RURYTEMNIFIKOT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.7
MW (Da)
3.60
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H4ClF4N3OS
MW 325.67
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.81

Activity Summary

EC50 3 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 5.81 5.81 1550.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 5.81 5.81 1550.0 1
Unchecked
CHEMBL612545
 EC50 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 1550.0 nM 5.81 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 1550.0 nM 5.81 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 1550.0 nM 5.81 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine