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Compound Detail

CHEMBL268071

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FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268071
Phase Preclinical
Structure Type MOL
InChI Key GVZAERDMOPXBGE-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
3.65
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.78
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 C15H14F3N5
MW 321.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.57

Activity Summary

Ki 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.14 8.14 7.3 3
Adenosine receptor A1
CHEMBL4975
 Ki 8.14 8.14 7.3 1
Adenosine receptor A1
CHEMBL2304404
 Ki 7.12 7.12 76.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.0 5.9633 1010.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 7.3 nM 8.14 Binding affinity towards adenosine A1 receptor in rat whole brain membranes usin... 1501234
Adenosine receptor A1 Ki = 7.3 nM 8.14 Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine i... 3361571
Adenosine receptor A1 Ki = 7.3 nM 8.14 Binding affinity at bovine Adenosine A1 receptor. 12383013
Adenosine receptor A1 Ki = 7.3 nM 8.14 Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat brain membranes 2342066
Adenosine receptor A1 Ki = 76.0 nM 7.12 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine A2 receptor Ki = 1010.0 nM 6.0 Binding affinity towards adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 1010.0 nM 6.0 Binding affinity against Adenosine-2 receptor with [3H]-NECA in rat striatal mem... 3361571
Adenosine A2 receptor Ki = 1300.0 nM 5.89 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 18
1501234 10.1021/jm00094a022 Adenosine receptor A1 2
1501234 10.1021/jm00094a022 Adenosine A2 receptor 2
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1
3361571 10.1021/jm00400a021 Adenosine receptor A1 1
3361571 10.1021/jm00400a021 Adenosine A2 receptor 1
3361571 10.1021/jm00400a021 Adenosine receptors; A1 & A2 1
12383013 10.1021/jm0209580 Adenosine receptor A1 1
2342066 10.1021/jm00168a027 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine