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Compound Detail

CHEMBL3093328

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Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093328
Phase Preclinical
Structure Type MOL
InChI Key XXGJQSLIDOPLEK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
1.11
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16FN5O2
MW 329.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

Ki 10 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.83 6.83 147.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.93 5.83 1180.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.0 5.0 10000.0 2
Adenosine receptor A3
CHEMBL256
 Ki 4.88 4.88 13300.0 2
Adenosine receptor A1
CHEMBL226
 Ki 4.78 4.78 16700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 147.0 nM 6.83 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Adenosine receptor A2a Ki = 147.0 nM 6.83 Binding affinity to rat adenosine A2A receptor 24139167
Adenosine receptor A2a Ki = 1180.0 nM 5.93 Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cel... 24139167
Adenosine receptor A2a Ki = 1880.0 nM 5.73 Binding affinity to human adenosine A2A receptor 24139167
Adenosine receptor A2b Ki = 10000.0 nM 5.0 Displacement of [3H]PSB-603 from human adenosine A2B receptor 24139167
Adenosine receptor A2b Ki = 10000.0 nM 5.0 Binding affinity to human adenosine A2B receptor 24139167
Adenosine receptor A3 Ki = 13300.0 nM 4.88 Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... 24139167
Adenosine receptor A3 Ki = 13300.0 nM 4.88 Binding affinity to human adenosine A3 receptor 24139167
Adenosine receptor A1 Ki = 16700.0 nM 4.78 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 24139167
Adenosine receptor A1 Ki = 16700.0 nM 4.78 Binding affinity to human adenosine A1 receptor 24139167

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 4
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 4
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2

Data from ChEMBL 36 via Core Engine