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Compound Detail

CHEMBL5867675

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Nc1cccc(Cc2nc3c(-c4ccc5nccn5c4)c(-c4ccc(F)cc4)nc(N)n3n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5867675
Phase Preclinical
Structure Type MOL
InChI Key OGILCXDJHLQZTN-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.40
ALogP
9
HBA
2
HBD
125.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18FN9
MW 451.47
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 IC50 8.74 8.38 1.8 3
Adenosine receptor A1
CHEMBL226
 IC50 8.4 8.24 4.0 3
Adenosine receptor A2a
CHEMBL2115
 IC50 8.14 8.14 7.3 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a IC50 = 1.8 nM 8.74 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 = 6.3 nM 8.2 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 6.3 nM 8.2 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 7.3 nM 8.14 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 12.0 nM 7.92 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) ... -

Data from ChEMBL 36 via Core Engine