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Compound Detail

CHEMBL282038

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C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282038
Phase Preclinical
Structure Type MOL
InChI Key IORPOFJLSIHJOG-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
-0.93
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10N4O2
MW 218.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.53

Activity Summary

Ki 14 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 5.38 5.38 4130.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.25 5.0925 5600.0 4
Adenosine receptor A2a
CHEMBL2605
 Ki 5.22 5.22 6000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.96 4.7 11000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 4130.0 nM 5.38 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A2b Ki = 4130.0 nM 5.38 Displacement of [3H]PSB-603 from human adenosine A2B receptor 24139167
Adenosine receptor A2b Ki = 4130.0 nM 5.38 Binding affinity to human adenosine A2B receptor 24139167
Adenosine receptor A2a Ki = 5600.0 nM 5.25 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Adenosine receptor A2a Ki = 5600.0 nM 5.25 Binding affinity to rat adenosine A2A receptor 24139167
Adenosine receptor A2a Ki = 6000.0 nM 5.22 Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... 3806581
Adenosine receptor A2a Ki = 8600.0 nM 5.07 Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat b... 9435909
Adenosine receptor A1 Ki = 11000.0 nM 4.96 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex 24139167
Adenosine receptor A1 Ki = 11000.0 nM 4.96 Binding affinity to rat adenosine A1 receptor 24139167
Adenosine receptor A1 Ki = 12000.0 nM 4.92 Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cort... 9435909
Adenosine receptor A2a Ki = 16000.0 nM 4.8 Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain st... 9435909
Adenosine receptor A1 Ki = 22000.0 nM 4.66 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine receptor A1 Ki = 45000.0 nM 4.35 Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain co... 9435909
Adenosine receptor A1 Ki = 45000.0 nM 4.35 Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... 3806581

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 3
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 3
9435909 10.1021/jm970515+ Adenosine receptor A2a 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] A 2
9435909 10.1021/jm970515+ Adenosine receptor A1 2
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
17417631 10.1038/nchembio873 Unchecked 1
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 1
3806581 10.1021/jm00157a035 Unchecked 1
3806581 10.1021/jm00157a035 Adenosine receptor A2a 1
3806581 10.1021/jm00157a035 Adenosine receptor A1 1
9435909 10.1021/jm970515+ Adenosine receptors; A1 & A2a 1

Data from ChEMBL 36 via Core Engine