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Compound Detail

CHEMBL5781725

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Cn1cc(-c2c(-c3ncco3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5781725
Phase Preclinical
Structure Type MOL
InChI Key IDPLEAPGHSRRKF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
2.60
ALogP
9
HBA
1
HBD
117.1
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 C21H15F2N7O2
MW 435.39
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

IC50 8 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.17 7.98 6.8 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.09 7.9767 8.2 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.92 7.92 12.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 6.78 6.78 168.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 6.8 nM 8.17 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 6.8 nM 8.17 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 8.2 nM 8.09 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 12.0 nM 7.92 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 12.0 nM 7.92 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 12.0 nM 7.92 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 25.0 nM 7.6 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 168.0 nM 6.78 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine