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Compound Detail

CHEMBL4758133

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CC(=O)N1CC2CC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)F)nc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758133
Phase Preclinical
Structure Type MOL
InChI Key ZPQWKCILAAPREP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
3.81
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F2N6O2
MW 480.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.74 8.74 1.8 1
Unchecked
CHEMBL612545
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1.8 nM 8.74 Inhibition of recombinant human C-terminal His6-tagged ATX expressed in baculovi... 33859788
Unchecked IC50 = 1.8 nM 8.74 Biochemical ATX Assa: 5 nM recombinant ATX (Cayman Chemicals) was supplemented t... -

Literature References

PubMed DOI Target Context # Activities
33859788 10.1021/acsmedchemlett.1c00124 Autotaxin 1

Data from ChEMBL 36 via Core Engine