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Compound Detail

CHEMBL97665

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Cc1ccc2c(N(C)C)cc(-c3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97665
Phase Preclinical
Structure Type MOL
InChI Key KZPJKIKUNOEASM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
3.67
ALogP
3
HBA
0
HBD
29.0
PSA (Ų)
0.71
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 C17H17N3
MW 263.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.06

Activity Summary

Ki 4 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.26 6.26 550.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.16 5.16 7000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 550.0 nM 6.26 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 550.0 nM 6.26 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A2a Ki = 7000.0 nM 5.16 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184
Adenosine receptor A2a Ki = 7000.0 nM 5.16 Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor ... 10956189

Literature References

PubMed DOI Target Context # Activities
10956189 10.1021/jm990321p Unchecked 3
15163184 10.1021/jm030977p Adenosine receptor A1 2
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Unchecked 2
10956189 10.1021/jm990321p Adenosine receptor A1 1
10956189 10.1021/jm990321p Adenosine receptor A2a 1
10956189 10.1021/jm990321p Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine