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Compound Detail

CHEMBL6063197

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Nc1nc(-c2ncco2)c(-c2ccc3nccn3c2)c2nc(Cc3ncccc3F)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6063197
Phase Preclinical
Structure Type MOL
InChI Key PMRKZAQQXFIXNH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
2.80
ALogP
10
HBA
1
HBD
125.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14FN9O
MW 427.40
Aromatic Rings 6
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.52 8.2967 3.0 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.29 7.29 51.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.1 7.1 80.0 1
Adenosine receptor A1
CHEMBL226
 IC50 6.86 6.8167 137.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 3.0 nM 8.52 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 3.0 nM 8.52 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 14.0 nM 7.85 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 51.0 nM 7.29 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 80.0 nM 7.1 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 137.0 nM 6.86 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 137.0 nM 6.86 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 188.0 nM 6.73 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine