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Compound Detail

CHEMBL5810207

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Nc1nc(-c2ncco2)c(-c2ccnc(OC(F)F)c2)c2nc(Cc3ncccc3F)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5810207
Phase Preclinical
Structure Type MOL
InChI Key DWRUKLUSMYGBCW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
3.15
ALogP
10
HBA
1
HBD
130.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F3N8O2
MW 454.37
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.08 7.77 8.3 3
Adenosine receptor A1
CHEMBL226
 IC50 7.68 7.53 21.0 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.32 7.32 48.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.08 7.08 83.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 8.3 nM 8.08 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 8.3 nM 8.08 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 21.0 nM 7.68 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 21.0 nM 7.68 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 48.0 nM 7.32 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 59.0 nM 7.23 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 71.0 nM 7.15 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2b IC50 = 83.0 nM 7.08 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine