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Compound Detail

CHEMBL6007231

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O=C(OCc1ccc(OCC(F)(F)F)cc1F)N1CCC2(CC1)CN(C(=O)C1CCc3nn[nH]c3C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6007231
Phase Preclinical
Structure Type MOL
InChI Key HFJGRHYPTCNSKW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

525.5
MW (Da)
3.25
ALogP
6
HBA
1
HBD
100.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27F4N5O4
MW 525.50
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ataxin-2
CHEMBL1795085
 IC50 8.6 8.6 2.5 1
Autotaxin
CHEMBL3691
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 2.5 nM 8.6 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -
Ataxin-2 IC50 = 2.5 nM 8.6 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -

Data from ChEMBL 36 via Core Engine