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Compound Detail

CHEMBL574597

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CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574597
Phase Preclinical
Structure Type MOL
InChI Key QPMWMOJXQPUBBF-BGIGGGFGSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
-0.12
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.46
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 C19H19N5O4
MW 381.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.51

Activity Summary

Ki 11 meas. best 8.47
EC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.47 8.47 3.4 5
Adenosine receptor A3
CHEMBL256
 EC50 6.54 6.54 290.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.77 5.77 1690.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 5.07 5.07 8530.0 3
Adenosine receptor A2b
CHEMBL255
 EC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 3.4 nM 8.47 Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... 12109910
Adenosine receptor A3 Ki = 3.4 nM 8.47 Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expr... 15341491
Adenosine receptor A3 Ki = 3.4 nM 8.47 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 19839592
Adenosine receptor A3 Ki = 3.4 nM 8.47 Binding affinity to human adenosine A3 receptor 20943397
Adenosine receptor A3 Ki = 3.388 nM 8.47 Binding affinity to human adenosine A3 receptor 20943397
Adenosine receptor A3 EC50 = 290.0 nM 6.54 Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... 19839592
Adenosine receptor A1 Ki = 1690.0 nM 5.77 Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... 12109910
Adenosine receptor A1 Ki = 1690.0 nM 5.77 Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed ... 15341491
Adenosine receptor A1 Ki = 1690.0 nM 5.77 Binding affinity to human adenosine A1 receptor 20943397
Adenosine receptor A2a Ki = 8530.0 nM 5.07 Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... 12109910
Adenosine receptor A2a Ki = 8530.0 nM 5.07 Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expr... 15341491
Adenosine receptor A2a Ki = 8530.0 nM 5.07 Binding affinity to human adenosine A2A receptor 20943397
Adenosine receptor A2b EC50 = 100000.0 nM 4.0 Receptor-stimulated activity in CHO cells stably transfected with Human recombin... 12109910

Literature References

PubMed DOI Target Context # Activities
19839592 10.1021/jm900754g Adenosine receptor A3 3
20943397 10.1016/j.bmc.2010.09.038 Adenosine receptor A3 2
12109910 10.1021/jm0109762 Adenosine receptor A1 1
12109910 10.1021/jm0109762 Adenosine receptor A2a 1
12109910 10.1021/jm0109762 Adenosine receptor A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2b 1
12109910 10.1021/jm0109762 Adenosine receptors; A1 & A3 1
12109910 10.1021/jm0109762 Adenosine receptors; A2a & A3 1
15341491 10.1021/jm049682h Adenosine receptor A3 1
15341491 10.1021/jm049682h Adenosine receptor A1 1
15341491 10.1021/jm049682h Adenosine receptor A2a 1
19839592 10.1021/jm900754g Adenosine receptors; A1 & A3 1
19839592 10.1021/jm900754g Unchecked 1
20943397 10.1016/j.bmc.2010.09.038 Unchecked 1
20943397 10.1016/j.bmc.2010.09.038 Adenosine receptor A2a 1
20943397 10.1016/j.bmc.2010.09.038 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine