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Compound Detail

CHEMBL3717908

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CC1CCCC(NC(=O)c2ccnc(Cl)c2)C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717908
Phase Preclinical
Structure Type MOL
InChI Key CCLPZPFYINXOKL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

266.8
MW (Da)
3.29
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.83
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 C14H19ClN2O
MW 266.77
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.07

Activity Summary

EC50 3 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 5.97 5.97 1080.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 5.97 5.97 1080.0 1
Unchecked
CHEMBL612545
 EC50 5.97 5.97 1080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 1080.0 nM 5.97 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 1080.0 nM 5.97 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 1080.0 nM 5.97 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine