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Compound Detail

CHEMBL1512545

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NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1512545
Phase Preclinical
Structure Type MOL
InChI Key JFRJCQJVFMHZOO-QZHHGCDDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
-0.02
ALogP
12
HBA
7
HBD
209.8
PSA (Ų)
0.13
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H32N8O6
MW 576.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.16

Activity Summary

Ki 7 meas. best 9.07
IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.07 9.025 0.8 4
Adenosine receptor A1
CHEMBL226
 Ki 7.98 7.98 10.4 1
Adenosine receptor A3
CHEMBL256
 Ki 7.91 7.91 12.4 1
Rattus norvegicus
CHEMBL376
 IC50 7.77 7.77 17.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.85 nM 9.07 Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor 1433217
Adenosine receptor A1 Ki = 0.85 nM 9.07 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine receptor A1 Ki = 0.85 nM 9.07 Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 recepto... 2993623
Adenosine receptor A1 Ki = 1.3 nM 8.89 Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... 2709373
Adenosine receptor A1 Ki = 10.4 nM 7.98 Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cell... 22921089
Adenosine receptor A3 Ki = 12.4 nM 7.91 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 22921089
Rattus norvegicus IC50 = 17.0 nM 7.77 In vitro inhibition of synaptic potential in the hippocampal formation (synaptic... 1433217
Adenosine receptor A2a Ki = 370.0 nM 6.43 Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK2... 22921089

Literature References

PubMed DOI Target Context # Activities
22921089 10.1021/jm300965a Mus musculus 7
2709373 10.1021/jm00125a019 Adenosine receptor A1 3
22921089 10.1021/jm300965a Adenosine receptor A1 2
1433217 10.1021/jm00100a020 Rattus norvegicus 1
1433217 10.1021/jm00100a020 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
2993623 10.1021/jm00147a039 Adenosine receptor A1 1
22921089 10.1021/jm300965a Adenosine receptor A3 1
22921089 10.1021/jm300965a Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine