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Compound Detail

CHEMBL304455

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C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304455
Phase Preclinical
Structure Type MOL
InChI Key HTCXWSNPZFYUKL-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
-0.94
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.61
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 C9H8N4O2
MW 204.19
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.27

Activity Summary

Ki 9 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 6.29 6.29 511.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.09 5.8033 820.0 3
Adenosine receptor A2b
CHEMBL2592
 Ki 5.67 5.67 2150.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.32 5.32 4800.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.32 4.895 4800.0 2
Adenosine receptor A3
CHEMBL256
 Ki 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 511.0 nM 6.29 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A1 Ki = 820.0 nM 6.09 Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain co... 9435909
Adenosine receptor A1 Ki = 820.0 nM 6.09 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A2b Ki = 2150.0 nM 5.67 Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HE... 12014951
Adenosine receptor A2a Ki = 4800.0 nM 5.32 Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain st... 9435909
Adenosine A2 receptor Ki = 4800.0 nM 5.32 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124
Adenosine receptor A1 Ki = 5830.0 nM 5.23 Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... 12014951
Adenosine receptor A3 Ki = 10900.0 nM 4.96 Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor 12014951
Adenosine receptor A2a Ki = 33600.0 nM 4.47 Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. 12014951

Literature References

PubMed DOI Target Context # Activities
12014951 10.1021/jm0104318 Adenosine receptor A2b 2
12014951 10.1021/jm0104318 Unchecked 2
9435909 10.1021/jm970515+ Adenosine receptor A1 1
9435909 10.1021/jm970515+ Adenosine receptor A2a 1
9435909 10.1021/jm970515+ Adenosine receptors; A1 & A2a 1
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 1
12014951 10.1021/jm0104318 Adenosine receptor A1 1
12014951 10.1021/jm0104318 Adenosine receptor A2a 1
12014951 10.1021/jm0104318 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine