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Compound Detail

CHEMBL4514970

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Cc1cc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514970
Phase Preclinical
Structure Type MOL
InChI Key OFZGBITWRBELBF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
1.55
ALogP
8
HBA
0
HBD
102.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N7O3
MW 383.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Taste receptor type 2 member 8
CHEMBL3988599
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Taste receptor type 2 member 8 IC50 = 200.0 nM 6.7 Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-exp... 32330040

Literature References

PubMed DOI Target Context # Activities
32330040 10.1021/acs.jmedchem.0c00388 Taste receptor type 2 member 8 1

Data from ChEMBL 36 via Core Engine