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Compound Detail

CHEMBL2070508

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070508
Phase Preclinical
Structure Type MOL
InChI Key ISNMLOJARGEFLK-BQVMBELUSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
-0.91
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.56
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 C15H20N6O4
MW 348.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.40

Activity Summary

Ki 11 meas. best 7.57
EC50 2 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.57 7.57 27.0 1
Adenosine receptor A3
CHEMBL256
 Ki 7.5 7.27 32.0 3
2-oxoglutarate receptor 1
CHEMBL2325
 Ki 7.31 7.31 49.0 1
Adenosine receptor A2a
CHEMBL251
 EC50 6.65 6.65 225.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.21 6.21 610.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.19 6.19 650.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.11 5.8433 770.0 3
Adenosine receptor A2b
CHEMBL255
 EC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 27.0 nM 7.57 Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cell... 22486652
Adenosine receptor A3 Ki = 32.0 nM 7.5 Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells sta... 10212124
2-oxoglutarate receptor 1 Ki = 49.0 nM 7.31 Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ... 11170630
Adenosine receptor A3 Ki = 70.0 nM 7.16 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 22486652
Adenosine receptor A3 Ki = 70.79 nM 7.15 Inhibition of adenosine A3 receptor (unknown origin) -
Adenosine receptor A2a EC50 = 225.0 nM 6.65 Agonist activity at human A2A adenosine receptor expressed in CHO cells assessed... 22486652
Adenosine receptor A2a Ki = 610.0 nM 6.21 Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on r... 10212124
Adenosine receptor A2a Ki = 610.0 nM 6.21 Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293... 22486652
Adenosine receptor A2a Ki = 650.0 nM 6.19 Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 22486652
Adenosine receptor A1 Ki = 770.0 nM 6.11 Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... 10212124
Adenosine receptor A1 Ki = 770.0 nM 6.11 Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells ... 22486652
Adenosine receptor A1 Ki = 4900.0 nM 5.31 Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... 10212124
Adenosine receptor A2b EC50 = 54000.0 nM 4.27 Effective concentration for cAMP production in CHO-KI cells stably transfected w... 10212124

Literature References

PubMed DOI Target Context # Activities
7365748 10.1021/jm00177a021 Canis familiaris 6
22486652 10.1021/jm300095s Adenosine receptor A2a 4
22486652 10.1021/jm300095s Adenosine receptor A1 3
7365748 10.1021/jm00177a021 Mus musculus 2
10212124 10.1021/jm9804984 Adenosine receptor A1 2
11170630 10.1021/jm000150k 2-oxoglutarate receptor 1 1
10212124 10.1021/jm9804984 Unchecked 1
10212124 10.1021/jm9804984 Adenosine receptor A2a 1
10212124 10.1021/jm9804984 Adenosine receptor A3 1
10212124 10.1021/jm9804984 Adenosine receptor A2b 1
22486652 10.1021/jm300095s Adenosine receptor A3 1
- 10.1039/C5MD00566C Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine