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Compound Detail

CHEMBL136047

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C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136047
Phase Preclinical
Structure Type MOL
InChI Key MSBFTZNWTMZHRK-CMDGGOBGSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
2.00
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15BrN4O2
MW 399.25
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.29

Activity Summary

Ki 4 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 8.09 8.09 8.2 2
Adenosine receptor A1
CHEMBL318
 Ki 5.92 5.92 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 8.2 nM 8.09 Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat b... 9435909
Adenosine receptor A2a Ki = 8.2 nM 8.09 Binding affinity against adenosine A2A receptor of rat brain striatal membranes ... 10669571
Adenosine receptor A1 Ki = 1200.0 nM 5.92 Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cort... 9435909
Adenosine receptor A1 Ki = 1200.0 nM 5.92 Binding affinity against adenosine A1 receptor of rat brain cortical membranes u... 10669571

Literature References

PubMed DOI Target Context # Activities
9435909 10.1021/jm970515+ Adenosine receptor A1 1
9435909 10.1021/jm970515+ Adenosine receptor A2a 1
9435909 10.1021/jm970515+ Adenosine receptor A2b 1
9435909 10.1021/jm970515+ Adenosine receptor A3 1
9435909 10.1021/jm970515+ Adenosine receptors; A1 & A2a 1
10669571 10.1021/jm9911480 Adenosine receptor A1 1
10669571 10.1021/jm9911480 Adenosine receptor A2a 1
10669571 10.1021/jm9911480 Adenosine receptor A2b 1
10669571 10.1021/jm9911480 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine