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Compound Detail

CHEMBL5841873

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Nc1nc(-c2ccc(F)cc2)c(-c2ccc3nccn3c2)c2nc(Cc3ncccc3F)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5841873
Phase Preclinical
Structure Type MOL
InChI Key OQZXZXPCKRYZRK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
3.95
ALogP
8
HBA
1
HBD
99.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16F2N8
MW 454.44
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.60

Activity Summary

IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 9.05 8.5233 0.9 3
Adenosine receptor A1
CHEMBL226
 IC50 8.47 8.1633 3.4 3
Adenosine receptor A2a
CHEMBL2115
 IC50 8.27 8.27 5.4 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 0.9 nM 9.05 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 3.4 nM 8.47 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 3.4 nM 8.47 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 5.4 nM 8.27 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 5.5 nM 8.26 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 5.5 nM 8.26 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2b IC50 = 19.0 nM 7.72 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 28.0 nM 7.55 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine