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Compound Detail

CHEMBL48278

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Cn1cnc2c(NC3CCCC3)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48278
Phase Preclinical
Structure Type MOL
InChI Key LZMRVYPPUVMKOI-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

217.3
MW (Da)
1.72
ALogP
5
HBA
1
HBD
55.6
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 C11H15N5
MW 217.28
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.86

Activity Summary

Ki 11 meas. best 9.03
IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.03 6.942 0.9 5
Adenosine receptor A1
CHEMBL226
 Ki 5.97 5.95 1081.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.2 6309.6 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.96 4.78 11000.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.94 nM 9.03 GTP-induced shift at rat Adenosine A1 receptor (A1AR) 11960496
Adenosine receptor A1 Ki = 259.0 nM 6.59 Binding affinity at rat Adenosine A1 receptor in the presence of GTP 11960496
Adenosine receptor A1 Ki = 279.0 nM 6.55 Binding affinity at rat Adenosine A1 receptor in the absence of GTP 11960496
Adenosine receptor A1 Ki = 540.0 nM 6.27 Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA ... 1895305
Adenosine receptor A1 Ki = 540.0 nM 6.27 Binding affinity against adenosine A1 receptor from rat brain. 7752196
Adenosine receptor A1 Ki = 1081.0 nM 5.97 Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CH... 15771447
Adenosine receptor A1 Ki = 1185.0 nM 5.93 Binding affinity at human Adenosine A1 receptor expressed in CHO cells 11960496
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Adenosine A2 receptor Ki = 11000.0 nM 4.96 Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... 1895305
Adenosine receptor A2a Ki = 11000.0 nM 4.96 Binding affinity against adenosine A2A receptor from rat brain. 7752196
Adenosine A2 receptor Ki = 25000.0 nM 4.6 Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... 1895305

Literature References

PubMed DOI Target Context # Activities
11960496 10.1021/jm0110439 Adenosine receptor A1 5
1895305 10.1021/jm00113a029 Adenosine A2 receptor 2
15771447 10.1021/jm049597+ Adenosine receptor A1 2
1895305 10.1021/jm00113a029 Adenosine receptor A1 1
1895305 10.1021/jm00113a029 ADMET 1
1895305 10.1021/jm00113a029 Adenosine receptors; A1 & A2 1
7752196 10.1021/jm00010a017 Adenosine receptor A1 1
7752196 10.1021/jm00010a017 Adenosine receptor A2a 1
7752196 10.1021/jm00010a017 Adenosine receptor A3 1
7752196 10.1021/jm00010a017 Adenosine receptors; A1 & A3 1
7752196 10.1021/jm00010a017 Adenosine receptor A2a and A3 1
15771447 10.1021/jm049597+ Adenosine receptor A2a 1
15771447 10.1021/jm049597+ Adenosine receptor A3 1
17300165 10.1021/jm0607956 Adenosine receptor A1 1
17417631 10.1038/nchembio873 Unchecked 1
19734910 10.1038/nchembio.215 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine