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Compound Detail

CHEMBL6007073

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Cn1cc(-c2c(-c3ncco3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6007073
Phase Preclinical
Structure Type MOL
InChI Key ANVNFQJDCKBOSL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
1.85
ALogP
10
HBA
1
HBD
130.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15FN8O2
MW 418.39
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 7.7 7.6133 20.0 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.39 7.39 41.0 1
Adenosine receptor A1
CHEMBL226
 IC50 7.37 7.23 43.0 3
Adenosine receptor A2b
CHEMBL255
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 20.0 nM 7.7 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 20.0 nM 7.7 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 36.0 nM 7.44 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 41.0 nM 7.39 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 43.0 nM 7.37 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 43.0 nM 7.37 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 113.0 nM 6.95 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 270.0 nM 6.57 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine