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Compound Detail

CHEMBL4071778

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OB(O)c1ccc2cc[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071778
Phase Preclinical
Structure Type MOL
InChI Key ZVMHOIWRCCZGPZ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

161.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8BNO2
MW 160.97

Activity Summary

IC50 1 meas. best 5.7
Kd 1 meas. best 3.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 5.7 5.7 1995.3 1
Unchecked
CHEMBL612545
 Kd 3.58 3.58 260000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1995.26 nM 5.7 Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as su... 28564542
Unchecked Kd = 260000.0 nM 3.58 Binding affinity to Mycobacterium abscessus N-terminal His-tagged 3C protease li... 31282680

Literature References

PubMed DOI Target Context # Activities
31282680 10.1021/acs.jmedchem.9b00809 Unchecked 2
28564542 10.1021/acs.jmedchem.6b01224 Autotaxin 1

Data from ChEMBL 36 via Core Engine