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Compound Detail

CHEMBL5795044

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Nc1nc(-c2ncco2)c(-c2ccnc(OC(F)F)c2)c2nc(Cc3c(F)cccc3F)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5795044
Phase Preclinical
Structure Type MOL
InChI Key KYYWDRHHODWIJU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
3.89
ALogP
9
HBA
1
HBD
117.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13F4N7O2
MW 471.37
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.27 8.0367 5.4 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.26 8.1133 5.5 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.96 7.96 11.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 5.4 nM 8.27 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 5.4 nM 8.27 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
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 A2a IC50 = 11.0 nM 7.96 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 15.0 nM 7.82 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 27.0 nM 7.57 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 48.0 nM 7.32 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine