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Compound Detail

CHEMBL2070507

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070507
Phase Preclinical
Structure Type MOL
InChI Key CGYRWWMWNACLSU-AEISUSGSSA-N
9
Targets
17
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
-1.30
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.54
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 C14H18N6O4
MW 334.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.44

Activity Summary

Ki 12 meas. best 8.26
EC50 3 meas. best 7.82
Kd 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.26 8.26 5.5 1
Adenosine receptor A1
CHEMBL226
 EC50 7.82 7.82 15.1 1
Adenosine receptor A3
CHEMBL256
 Ki 7.64 7.3167 23.0 3
Adenosine receptor A2a
CHEMBL251
 EC50 7.57 7.57 26.8 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.47 7.47 34.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.37 7.1667 43.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 7.31 7.31 49.0 1
2-oxoglutarate receptor 1
CHEMBL2325
 Ki 7.06 7.06 88.0 1
Endoplasmin
CHEMBL1075323
 Ki 5.75 5.75 1800.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 5.66 5.66 2200.0 1
Endoplasmin
CHEMBL1075323
 Kd 5.05 5.05 9000.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.48 4.48 33000.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 5.5 nM 8.26 Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cell... 22486652
Adenosine receptor A1 EC50 = 15.1 nM 7.82 Partial agonist activity at human A1 adenosine receptor expressed in CHO cells a... 22486652
Adenosine receptor A3 Ki = 23.0 nM 7.64 Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells sta... 10212124
Adenosine receptor A2a EC50 = 26.8 nM 7.57 Agonist activity at human A2A adenosine receptor expressed in CHO cells assessed... 22486652
Adenosine receptor A2a Ki = 34.0 nM 7.47 Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 22486652
Adenosine receptor A1 Ki = 43.0 nM 7.37 Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... 10212124
Adenosine receptor A1 Ki = 43.0 nM 7.37 Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells ... 22486652
Adenosine receptor A2a Ki = 49.0 nM 7.31 Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on r... 10212124
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) -
2-oxoglutarate receptor 1 Ki = 88.0 nM 7.06 Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ... 11170630
Adenosine receptor A1 Ki = 172.0 nM 6.76 Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... 10212124
Endoplasmin Ki = 1800.0 nM 5.75 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 33738064
Heat shock protein HSP 90-alpha Ki = 2200.0 nM 5.66 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 33738064
Endoplasmin Kd = 9000.0 nM 5.05 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 33738064
Adenosine receptor A2b EC50 = 33000.0 nM 4.48 Effective concentration for cAMP production in CHO-KI cells stably transfected w... 10212124
Heat shock protein HSP 90-alpha Kd = 36000.0 nM 4.44 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 33738064

Literature References

PubMed DOI Target Context # Activities
7365748 10.1021/jm00177a021 Canis familiaris 6
22486652 10.1021/jm300095s Adenosine receptor A1 4
22486652 10.1021/jm300095s Adenosine receptor A2a 3
7365748 10.1021/jm00177a021 Mus musculus 2
10212124 10.1021/jm9804984 Adenosine receptor A1 2
33738064 10.1021/acsmedchemlett.0c00509 Endoplasmin 2
33738064 10.1021/acsmedchemlett.0c00509 Heat shock protein HSP 90-alpha 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
33738064 10.1021/acsmedchemlett.0c00509 Unchecked 1

Data from ChEMBL 36 via Core Engine