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Compound Detail

CHEMBL224874

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224874
Phase Preclinical
Structure Type MOL
InChI Key WOAZCBPWCCREDO-UQDAOCEXSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
-0.75
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.33
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 C21H22N6O5
MW 438.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.40

Activity Summary

Ki 6 meas. best 9.12
EC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.12 9.12 0.8 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.7 8.7 2.0 2
Adenosine receptor A1
CHEMBL226
 Ki 8.68 8.68 2.1 2
Adenosine receptor A2b
CHEMBL255
 EC50 6.66 6.66 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.75 nM 9.12 Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... 12109910
Adenosine receptor A3 Ki = 0.75 nM 9.12 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 17378544
Adenosine receptor A2a Ki = 2.0 nM 8.7 Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... 12109910
Adenosine receptor A2a Ki = 2.0 nM 8.7 Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... 17378544
Adenosine receptor A1 Ki = 2.1 nM 8.68 Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... 12109910
Adenosine receptor A1 Ki = 2.1 nM 8.68 Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells 17378544
Adenosine receptor A2b EC50 = 220.0 nM 6.66 Receptor-stimulated activity in CHO cells stably transfected with Human recombin... 12109910
Adenosine receptor A2b EC50 = 220.0 nM 6.66 Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... 17378544

Literature References

PubMed DOI Target Context # Activities
18321038 10.1021/jm701442d Adenosine receptor A2b 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
17378544 10.1021/jm061278q Adenosine receptor A1 1
17378544 10.1021/jm061278q Adenosine receptor A2a 1
17378544 10.1021/jm061278q Adenosine receptor A3 1
17378544 10.1021/jm061278q Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine