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Compound Detail

CHEMBL5747702

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CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5747702
Phase Preclinical
Structure Type MOL
InChI Key WDNWYQDOGDWRMC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
3.81
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N6O2
MW 486.50
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.94

Activity Summary

IC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.3 nM 8.48 Biochemical ATX Assa: 5 nM recombinant ATX (Cayman Chemicals) was supplemented t... -

Data from ChEMBL 36 via Core Engine