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Compound Detail

CHEMBL5957422

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CC(C)n1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5957422
Phase Preclinical
Structure Type MOL
InChI Key YIDWZRRYJRXRPX-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
4.05
ALogP
8
HBA
1
HBD
104.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F2N7O
MW 473.49
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.21

Activity Summary

IC50 12 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 10.0 9.2967 0.1 3
Adenosine receptor A2a
CHEMBL251
 IC50 9.15 8.65 0.7 3
Adenosine receptor A2a
CHEMBL2115
 IC50 9.1 9.1 0.8 1
Adenosine receptor A2b
CHEMBL255
 IC50 8.55 8.0333 2.8 3
Adenosine receptor A3
CHEMBL256
 IC50 5.14 5.14 7294.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 0.1 nM 10.0 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 0.1 nM 10.0 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 0.7 nM 9.15 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 0.8 nM 9.1 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 2.8 nM 8.55 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2b IC50 = 2.8 nM 8.55 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 4.0 nM 8.4 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 4.0 nM 8.4 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 13.0 nM 7.89 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 101.0 nM 7.0 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A3 IC50 = 7294.0 nM 5.14 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A3 IC50 = 7294.0 nM 5.14 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -

Data from ChEMBL 36 via Core Engine