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Compound Detail

CHEMBL3087706

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CCCn1c(-c2ccco2)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3087706
Phase Preclinical
Structure Type MOL
InChI Key GKECZGRACAHMPZ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.08
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.76
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 C12H13N5O
MW 243.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.32

Activity Summary

Ki 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.75 7.75 18.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.72 7.72 19.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.6 6.6 250.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.1 6.1 790.0 1
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 6.1 6.1 790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 18.0 nM 7.75 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 24189496
Adenosine receptor A2a Ki = 18.0 nM 7.75 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... -
Adenosine receptor A1 Ki = 19.0 nM 7.72 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 24189496
Adenosine receptor A1 Ki = 19.0 nM 7.72 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells -
Adenosine receptor A2b Ki = 250.0 nM 6.6 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 24189496
Adenosine receptor A2b Ki = 252.0 nM 6.6 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... -
Adenosine receptor A3 Ki = 790.0 nM 6.1 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 24189496
Transmembrane domain-containing protein TMIGD3 Ki = 790.0 nM 6.1 Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... -

Literature References

PubMed DOI Target Context # Activities
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