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Compound Detail

CHEMBL4745566

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CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745566
Phase Preclinical
Structure Type MOL
InChI Key MWBXRFRHHGVRKE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.45
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.49
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 C26H30F2N6O2
MW 496.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1.6 nM 8.8 Inhibition of recombinant human C-terminal His6-tagged ATX expressed in baculovi... 33859788
Unchecked IC50 = 1.6 nM 8.8 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