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Compound Detail

CHEMBL5966778

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CCn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5966778
Phase Preclinical
Structure Type MOL
InChI Key BFFFIJSOBYMNPI-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.49
ALogP
8
HBA
1
HBD
104.0
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 C24H19F2N7O
MW 459.46
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 9.4 8.68 0.4 3
Adenosine receptor A1
CHEMBL226
 IC50 9.1 8.7067 0.8 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.68 8.5933 2.1 3
Adenosine receptor A2a
CHEMBL2115
 IC50 8.47 8.47 3.4 1
Adenosine receptor A3
CHEMBL256
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b IC50 = 0.4 nM 9.4 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2b IC50 = 0.4 nM 9.4 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 0.8 nM 9.1 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 0.8 nM 9.1 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 2.1 nM 8.68 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: 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 = 3.4 nM 8.47 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 12.0 nM 7.92 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 58.0 nM 7.24 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A3 IC50 = 10000.0 nM 5.0 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A3 IC50 = 10000.0 nM 5.0 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -

Data from ChEMBL 36 via Core Engine