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Compound Detail

CHEMBL6005164

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CN1CC2(CC1=O)CN(c1ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6005164
Phase Preclinical
Structure Type MOL
InChI Key APCJDLMLKPMMLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
3.67
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F2N6O2
MW 480.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.9 nM 8.41 Biochemical ATX Assa: 5 nM recombinant ATX (Cayman Chemicals) was supplemented t... -

Data from ChEMBL 36 via Core Engine