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Compound Detail

CHEMBL475455

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Nc1ncnc2c1nc(Br)n2CCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475455
Phase Preclinical
Structure Type MOL
InChI Key MUZYIFHIQGFDMZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

272.1
MW (Da)
0.55
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.80
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 C8H10BrN5O
MW 272.11
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.73

Activity Summary

Ki 8 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.07 7.07 85.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.0 6.0 1000.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.5 5.5 3200.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.29 5.29 5100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 85.0 nM 7.07 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine receptor A2a Ki = 85.0 nM 7.07 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 24189496
Adenosine receptor A1 Ki = 1000.0 nM 6.0 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A1 Ki = 1000.0 nM 6.0 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 24189496
Adenosine receptor A3 Ki = 3200.0 nM 5.5 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19282184
Adenosine receptor A3 Ki = 3200.0 nM 5.5 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 24189496
Adenosine receptor A2b Ki = 5100.0 nM 5.29 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 19282184
Adenosine receptor A2b Ki = 5100.0 nM 5.29 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 24189496

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

Data from ChEMBL 36 via Core Engine