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Compound Detail

CHEMBL4784419

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CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784419
Phase Preclinical
Structure Type MOL
InChI Key TWMVADBMYDEAIS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

536.5
MW (Da)
4.69
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F5N6O2
MW 536.51
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.79

Activity Summary

IC50 2 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.72 8.72 1.9 1
Unchecked
CHEMBL612545
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1.9 nM 8.72 Inhibition of recombinant human C-terminal His6-tagged ATX expressed in baculovi... 33859788
Unchecked IC50 = 1.9 nM 8.72 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