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Compound Detail

CHEMBL6062538

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Nc1nc(-n2nccn2)c(-c2ccc3nccn3c2)c2nc(Cc3ncccc3F)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6062538
Phase Preclinical
Structure Type MOL
InChI Key ZXQUGYFCFUBOSW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
1.73
ALogP
11
HBA
1
HBD
130.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14FN11
MW 427.41
Aromatic Rings 6
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 8 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.46 8.3433 3.5 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.7 7.7 20.0 1
Adenosine receptor A1
CHEMBL226
 IC50 7.39 7.3167 41.0 3
Adenosine receptor A2b
CHEMBL255
 IC50 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 3.5 nM 8.46 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 3.5 nM 8.46 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 7.7 nM 8.11 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 20.0 nM 7.7 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 41.0 nM 7.39 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 52.0 nM 7.28 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 52.0 nM 7.28 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2b IC50 = 94.0 nM 7.03 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine