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Compound Detail

CHEMBL6043653

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Cn1cc(-c2c(-c3cccc(Cl)c3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6043653
Phase Preclinical
Structure Type MOL
InChI Key FYYYTBJDBREAOI-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
3.52
ALogP
8
HBA
1
HBD
104.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClFN7O
MW 461.89
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 9.1 8.6833 0.8 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.39 8.3467 4.1 3
Adenosine receptor A2a
CHEMBL2115
 IC50 7.89 7.89 13.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 4.1 nM 8.39 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 4.1 nM 8.39 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 5.5 nM 8.26 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 13.0 nM 7.89 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A1 IC50 = 14.0 nM 7.85 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 68.0 nM 7.17 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine