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Compound Detail

CHEMBL1877326

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OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1877326
Phase Preclinical
Structure Type MOL
InChI Key YKPCEENRZZBDMC-XSMNFLGNSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
0.04
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.60
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 C17H23N5O4
MW 361.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.79

Activity Summary

Ki 12 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 9.85 9.85 0.1 1
Adenosine receptor A1
CHEMBL318
 Ki 9.47 9.47 0.3 2
Adenosine receptor A1
CHEMBL226
 Ki 9.42 9.42 0.4 2
Adenosine receptor A3
CHEMBL3360
 Ki 6.55 6.55 282.0 2
Adenosine receptor A3
CHEMBL1075269
 Ki 6.37 6.37 424.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.32 6.32 477.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.04 6.04 915.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.14 nM 9.85 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 0.34 nM 9.47 Displacement of [3H]DPCPX from rat A1 receptor 30568760
Adenosine receptor A1 Ki = 0.34 nM 9.47 Displacement of [3H]N6-R-phenylisopropyladenosine from rat A1A adenosine recepto... 30605331
Adenosine receptor A1 Ki = 0.38 nM 9.42 Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... 30568760
Adenosine receptor A1 Ki = 0.38 nM 9.42 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A3 Ki = 282.0 nM 6.55 Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor 30568760
Adenosine receptor A3 Ki = 282.0 nM 6.55 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Adenosine receptor A3 Ki = 424.0 nM 6.37 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Adenosine receptor A2a Ki = 477.0 nM 6.32 Displacement of [3H]ZM241385 from rat A2A receptor 30568760
Adenosine receptor A2a Ki = 477.0 nM 6.32 Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... 30605331
Adenosine receptor A3 Ki = 915.0 nM 6.04 Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... 30568760
Adenosine receptor A3 Ki = 915.0 nM 6.04 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 3
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 3
30568760 10.1039/C8MD00317C Adenosine receptor A3 2
30568760 10.1039/C8MD00317C Adenosine receptor A2a 2
30568760 10.1039/C8MD00317C Adenosine receptor A1 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 2

Data from ChEMBL 36 via Core Engine