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Compound Detail

CHEMBL415697

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CCn1c(-c2ccccc2)cc(=O)c2ccc(C)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415697
Phase Preclinical
Structure Type MOL
InChI Key FWHOTNQFRIOUCV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.39
ALogP
3
HBA
0
HBD
34.9
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 C17H16N2O
MW 264.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

Ki 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.35 6.35 450.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 450.0 nM 6.35 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 450.0 nM 6.35 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A1 Ki = 501.19 nM 6.3 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775

Literature References

PubMed DOI Target Context # Activities
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 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
16279775 10.1021/jm050407k Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine