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Compound Detail

CHEMBL5942504

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Cc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CC1)CN(C(=O)C1CCc3[nH]nnc3C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5942504
Phase Preclinical
Structure Type MOL
InChI Key LRBMHEFLWCPAKK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
3.38
ALogP
6
HBA
1
HBD
100.7
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F3N5O4
MW 507.51
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ataxin-2
CHEMBL1795085
 IC50 9.0 9.0 1.0 1
Autotaxin
CHEMBL3691
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -
Ataxin-2 IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -

Data from ChEMBL 36 via Core Engine