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Compound Detail

CHEMBL6044836

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Cc1c(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6044836
Phase Preclinical
Structure Type MOL
InChI Key RMSXJOWLGPKKOU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.31
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 C24H19F2N7O
MW 459.46
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.14 7.93 7.2 3
Adenosine receptor A1
CHEMBL226
 IC50 7.34 7.28 46.0 3
Adenosine receptor A2b
CHEMBL255
 IC50 6.96 6.96 109.0 1
Adenosine receptor A2a
CHEMBL2115
 IC50 6.46 6.46 346.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 7.2 nM 8.14 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 7.2 nM 8.14 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 31.0 nM 7.51 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 46.0 nM 7.34 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 46.0 nM 7.34 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A1 IC50 = 69.0 nM 7.16 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 109.0 nM 6.96 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 346.0 nM 6.46 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -

Data from ChEMBL 36 via Core Engine