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Compound Detail

CHEMBL5993458

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Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5993458
Phase Preclinical
Structure Type MOL
InChI Key CUMVKGYWZJOYNO-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
3.00
ALogP
8
HBA
1
HBD
104.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17F2N7O
MW 445.43
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 12 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 8.96 8.6633 1.1 3
Adenosine receptor A2a
CHEMBL251
 IC50 8.64 8.5367 2.3 3
Adenosine receptor A2b
CHEMBL255
 IC50 8.64 8.07 2.3 3
Adenosine receptor A2a
CHEMBL2115
 IC50 8.0 8.0 10.0 1
Adenosine receptor A3
CHEMBL256
 IC50 5.54 5.54 2873.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 1.1 nM 8.96 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 1.1 nM 8.96 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 2.3 nM 8.64 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2b IC50 = 2.3 nM 8.64 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A2a IC50 = 2.3 nM 8.64 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2b IC50 = 2.3 nM 8.64 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -
Adenosine receptor A2a IC50 = 4.7 nM 8.33 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A1 IC50 = 8.5 nM 8.07 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2a IC50 = 10.0 nM 8.0 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A2b IC50 = 117.0 nM 6.93 FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... -
Adenosine receptor A3 IC50 = 2873.0 nM 5.54 Binding Affinities to Different Adenosine Receptors: The compounds at different ... -
Adenosine receptor A3 IC50 = 2873.0 nM 5.54 Binding Affinities to Different Adenosine Receptors: Binding affinity and specif... -

Data from ChEMBL 36 via Core Engine