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Compound Detail

CHEMBL3715567

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COc1c(Cl)ccc(Cl)c1C(=O)NC1CCCC(C)C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715567
Phase Preclinical
Structure Type MOL
InChI Key GTBFKVOQAVEOFC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
4.56
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21Cl2NO2
MW 330.26
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.67

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 1290.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 5.89 5.89 1290.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 1290.0 nM 5.89 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 1290.0 nM 5.89 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 1290.0 nM 5.89 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine