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Compound Detail

CHEMBL5981120

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FC(F)(F)c1ccc(COc2ccc(NCc3ccc(N4CCN(C5COC5)CC4)cc3)nn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5981120
Phase Preclinical
Structure Type MOL
InChI Key NPWXNNJYELLGIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
3.60
ALogP
8
HBA
1
HBD
75.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F3N6O2
MW 500.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Biochemical ATX Assa: 5 nM recombinant ATX (Cayman Chemicals) was supplemented t... -

Data from ChEMBL 36 via Core Engine