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Compound Detail

CHEMBL468633

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CCn1c(Br)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468633
Phase Preclinical
Structure Type MOL
InChI Key GACDSQLJMZANKT-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

242.1
MW (Da)
1.19
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H8BrN5
MW 242.08
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.03

Activity Summary

Ki 8 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.28 7.28 52.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.55 6.55 280.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.08 6.08 840.0 2
Adenosine receptor A3
CHEMBL256
 Ki 4.56 4.555 27800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 52.0 nM 7.28 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine receptor A2a Ki = 52.0 nM 7.28 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 24189496
Adenosine receptor A1 Ki = 280.0 nM 6.55 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A1 Ki = 280.0 nM 6.55 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 24189496
Adenosine receptor A2b Ki = 840.0 nM 6.08 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 19282184
Adenosine receptor A2b Ki = 840.0 nM 6.08 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 24189496
Adenosine receptor A3 Ki = 27800.0 nM 4.56 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 24189496
Adenosine receptor A3 Ki = 28000.0 nM 4.55 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19282184

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 Unchecked 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

Data from ChEMBL 36 via Core Engine