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Compound Detail

CHEMBL4107128

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CC[C@@H](C)[C@@](C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4107128
Phase Preclinical
Structure Type MOL
InChI Key XIPOVRNEPGJPHQ-QLJPJBMISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.12
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO5
MW 307.35
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

EC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R1/T1R3 EC50 = 350.0 nM 6.46 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine