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Compound Detail

CHEMBL3718821

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Cc1cc([N+](=O)[O-])ccc1NC(=O)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718821
Phase Preclinical
Structure Type MOL
InChI Key UGIUORRPDYXTCQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
3.45
ALogP
3
HBA
1
HBD
75.5
PSA (Ų)
0.68
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 C16H15N3O3
MW 297.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.98

Activity Summary

EC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 5.89 5.89 1300.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 1300.0 nM 5.89 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 1300.0 nM 5.89 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 1300.0 nM 5.89 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine