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Compound Detail

CHEMBL3718675

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O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718675
Phase Preclinical
Structure Type MOL
InChI Key ABJNKFPJTYZZNS-OAHLLOKOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

301.8
MW (Da)
3.85
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.88
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 C17H16ClNO2
MW 301.77
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.83

Activity Summary

EC50 3 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.19 6.19 650.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 6.19 6.19 650.0 1
Unchecked
CHEMBL612545
 EC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 650.0 nM 6.19 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 650.0 nM 6.19 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 650.0 nM 6.19 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine