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Compound Detail

CHEMBL3716963

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COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC1CCCCC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716963
Phase Preclinical
Structure Type MOL
InChI Key TXKPZTXKDZJITP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

346.2
MW (Da)
4.32
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.88
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 C16H21Cl2NO3
MW 346.25
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.59

Activity Summary

EC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.15 6.15 710.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 6.15 6.15 710.0 1
Unchecked
CHEMBL612545
 EC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 710.0 nM 6.15 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 710.0 nM 6.15 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 710.0 nM 6.15 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine