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Compound Detail

CHEMBL5838559

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O=C(OCc1ccc(OC(F)(F)F)cc1F)N1CC2(CCN(C(=O)C3CCc4[nH]nnc4C3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5838559
Phase Preclinical
Structure Type MOL
InChI Key AZFNTAYQQKHJRM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
3.21
ALogP
6
HBA
1
HBD
100.7
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F4N5O4
MW 511.48
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ataxin-2
CHEMBL1795085
 IC50 8.7 8.7 2.0 1
Autotaxin
CHEMBL3691
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 2.0 nM 8.7 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -
Ataxin-2 IC50 = 2.0 nM 8.7 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -

Data from ChEMBL 36 via Core Engine