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Compound Detail

CHEMBL5931362

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Cn1cc(-c2c(-c3ccc(C(F)F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5931362
Phase Preclinical
Structure Type MOL
InChI Key LVPAJTBABSCKNK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
3.80
ALogP
8
HBA
1
HBD
104.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F3N7O
MW 477.45
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.66 8.3633 2.2 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.47 8.0333 3.4 3
Adenosine receptor A2a
CHEMBL2115
 IC50 6.72 6.72 189.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 6.59 6.59 259.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 2.2 nM 8.66 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 2.2 nM 8.66 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 3.4 nM 8.47 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 3.4 nM 8.47 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 17.0 nM 7.77 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 70.0 nM 7.16 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 189.0 nM 6.72 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 259.0 nM 6.59 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine