Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5988628

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2nc(N)n3nc(Cc4ncccc4F)nc3c2-c2ccc(=O)n(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5988628
Phase Preclinical
Structure Type MOL
InChI Key PHWLGGRFNGIWGN-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
2.87
ALogP
9
HBA
1
HBD
113.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20FN7O2
MW 457.47
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.77 8.38 1.7 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.38 8.1033 4.2 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.38 7.38 42.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 6.91 6.91 122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 1.7 nM 8.77 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 1.7 nM 8.77 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 4.2 nM 8.38 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 4.2 nM 8.38 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 A2a IC50 = 28.0 nM 7.55 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 42.0 nM 7.38 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 122.0 nM 6.91 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine