Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4567470

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567470
Phase Preclinical
Structure Type MOL
InChI Key DGHLLMFHASRJAN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
1.64
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22BrN5O2
MW 432.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

Ki 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.35 6.35 450.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.29 6.29 512.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.41 5.41 3880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 450.0 nM 6.35 Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measur... 27658798
Adenosine receptor A2a Ki = 512.0 nM 6.29 Displacement of [3H]MSX from human A2A receptor measured after 30 mins by liquid... 27658798
Adenosine receptor A1 Ki = 3880.0 nM 5.41 Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane b... 27658798

Literature References

PubMed DOI Target Context # Activities
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A1 3
27658798 10.1016/j.bmc.2016.09.003 No relevant target 3
27658798 10.1016/j.bmc.2016.09.003 Amine oxidase [flavin-containing] B 2
27658798 10.1016/j.bmc.2016.09.003 Amine oxidase [flavin-containing] A 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A2a 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A2b 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine