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Compound Detail

CHEMBL5847654

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Cn1cc(-c2c(-n3nccn3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5847654
Phase Preclinical
Structure Type MOL
InChI Key NOYVLVDEKLNKFK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
1.52
ALogP
10
HBA
1
HBD
121.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F2N9O
MW 435.40
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.85 8.4667 1.4 3
Adenosine receptor A1
CHEMBL226
 IC50 8.1 7.96 7.9 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.52 7.52 30.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 6.24 6.24 582.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 1.4 nM 8.85 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 1.4 nM 8.85 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 7.9 nM 8.1 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 7.9 nM 8.1 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 20.0 nM 7.7 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 21.0 nM 7.68 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 30.0 nM 7.52 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 582.0 nM 6.24 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine