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Compound Detail

CHEMBL3716141

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COC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716141
Phase Preclinical
Structure Type MOL
InChI Key OLECWEKBGCLHBS-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.76
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO5
MW 319.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.48

Activity Summary

EC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R1/T1R3 EC50 = 320.0 nM 6.5 Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Gal... -

Data from ChEMBL 36 via Core Engine