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Compound Detail

CHEMBL1234591

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

Basic Information

ChEMBL ID CHEMBL1234591
Phase Preclinical
Structure Type MOL
InChI Key YLPQAZPIFSHMAY-FLNNQWSLSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
-2.86
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N6O5
MW 324.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.57

Activity Summary

Ki 7 meas. best 7.89
EC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.89 7.89 12.8 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.3 6.3 505.0 2
Adenosine receptor A2b
CHEMBL255
 EC50 6.02 6.02 948.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.03 5.0267 9450.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 12.8 nM 7.89 Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cell... 22486652
Adenosine receptor A1 Ki = 12.8 nM 7.89 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A2a Ki = 505.0 nM 6.3 Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 22486652
Adenosine receptor A2a Ki = 505.0 nM 6.3 Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... 30605331
Adenosine receptor A2b EC50 = 948.0 nM 6.02 Agonist activity at human A2B adenosine receptor by cell based assay 30605331
Adenosine receptor A3 Ki = 9450.0 nM 5.03 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 22486652
Adenosine receptor A3 Ki = 9450.0 nM 5.03 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Adenosine receptor A3 Ki = 9549.93 nM 5.02 Inhibition of adenosine A3 receptor (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
22486652 10.1021/jm300095s Adenosine receptor A1 2
22486652 10.1021/jm300095s Adenosine receptor A2a 1
22486652 10.1021/jm300095s Adenosine receptor A3 1
- 10.1039/C5MD00566C Adenosine receptor A3 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine