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Compound Detail

CHEMBL5956015

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Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4OC(F)F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5956015
Phase Preclinical
Structure Type MOL
InChI Key IVLZUGWDYRIRPP-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
3.47
ALogP
9
HBA
1
HBD
113.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F3N7O2
MW 493.45
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.32

Activity Summary

IC50 12 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.55 8.52 2.8 3
Adenosine receptor A1
CHEMBL226
 IC50 8.4 8.09 4.0 3
Adenosine receptor A2a
CHEMBL2115
 IC50 8.31 8.31 4.9 1
Adenosine receptor A2b
CHEMBL255
 IC50 8.06 7.7333 8.7 3
Adenosine receptor A3
CHEMBL256
 IC50 5.97 5.97 1067.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 2.8 nM 8.55 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 2.8 nM 8.55 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 3.5 nM 8.46 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 4.0 nM 8.4 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 4.0 nM 8.4 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 4.9 nM 8.31 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 8.7 nM 8.06 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2b IC50 = 8.7 nM 8.06 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 34.0 nM 7.47 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 84.0 nM 7.08 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A3 IC50 = 1067.0 nM 5.97 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A3 IC50 = 1067.0 nM 5.97 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -

Data from ChEMBL 36 via Core Engine