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Compound Detail

CHEMBL506450

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CCCn1c(Br)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506450
Phase Preclinical
Structure Type MOL
InChI Key ATNWURROUOXVHM-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

256.1
MW (Da)
1.58
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.83
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 C8H10BrN5
MW 256.11
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.07

Activity Summary

Ki 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 6.7 6.7 200.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 6.52 6.52 300.0 3
Adenosine receptor A1
CHEMBL226
 Ki 5.96 5.96 1100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 200.0 nM 6.7 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 19282184
Adenosine receptor A2b Ki = 200.0 nM 6.7 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 24189496
Adenosine receptor A2b Ki = 200.0 nM 6.7 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... -
Adenosine receptor A2a Ki = 300.0 nM 6.52 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine receptor A2a Ki = 300.0 nM 6.52 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 24189496
Adenosine receptor A2a Ki = 300.0 nM 6.52 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... -
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 24189496
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells -

Literature References

PubMed DOI Target Context # Activities
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A1 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A2a 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A2b 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A3 1
24189496 10.1016/j.ejmech.2013.10.006 Adenosine receptor A3 1
24189496 10.1016/j.ejmech.2013.10.006 Adenosine receptor A2b 1
24189496 10.1016/j.ejmech.2013.10.006 Adenosine receptor A2a 1
24189496 10.1016/j.ejmech.2013.10.006 Adenosine receptor A1 1
- 10.1039/C5MD00034C Adenosine receptor A1 1
- 10.1039/C5MD00034C Adenosine receptor A2a 1
- 10.1039/C5MD00034C Adenosine receptor A2b 1
- 10.1039/C5MD00034C Transmembrane domain-containing protein TMIGD3 1

Data from ChEMBL 36 via Core Engine