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Compound Detail

CHEMBL115940

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C#CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115940
Phase Preclinical
Structure Type MOL
InChI Key ZAZXEMSNSTVIIF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
0.73
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4O2
MW 294.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.55

Activity Summary

Ki 6 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.5 5.3067 3200.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.48 5.335 3300.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 3200.0 nM 5.5 Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cort... 9435909
Adenosine receptor A2a Ki = 3300.0 nM 5.48 Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat b... 9435909
Adenosine receptor A1 Ki = 6100.0 nM 5.21 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 Ki = 6100.0 nM 5.21 Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain co... 9435909
Adenosine A2 receptor Ki = 6400.0 nM 5.19 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124
Adenosine receptor A2a Ki = 6400.0 nM 5.19 Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain st... 9435909

Literature References

PubMed DOI Target Context # Activities
9435909 10.1021/jm970515+ Adenosine receptor A1 2
9435909 10.1021/jm970515+ Adenosine receptor A2a 2
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 1
9435909 10.1021/jm970515+ Adenosine receptors; A1 & A2a 1

Data from ChEMBL 36 via Core Engine