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

CHEMBL5827075

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
CN(C)c1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5827075
Phase Preclinical
Structure Type MOL
InChI Key PFAXMIALVXBXEB-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.51
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F3N7
MW 475.48
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.29

Activity Summary

IC50 12 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 10.0 9.4533 0.1 3
Adenosine receptor A2a
CHEMBL251
 IC50 9.7 9.2667 0.2 3
Adenosine receptor A2a
CHEMBL2115
 IC50 9.4 9.4 0.4 1
Adenosine receptor A1
CHEMBL226
 IC50 8.64 8.22 2.3 3
Adenosine receptor A3
CHEMBL256
 IC50 5.32 5.32 4771.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b IC50 = 0.1 nM 10.0 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2b IC50 = 0.1 nM 10.0 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 0.2 nM 9.7 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 0.4 nM 9.4 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 0.9 nM 9.05 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 0.9 nM 9.05 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 2.3 nM 8.64 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 2.3 nM 8.64 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2b IC50 = 4.4 nM 8.36 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 42.0 nM 7.38 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A3 IC50 = 4771.0 nM 5.32 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A3 IC50 = 4771.0 nM 5.32 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -

Data from ChEMBL 36 via Core Engine