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Compound Detail

CHEMBL223270

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223270
Phase Preclinical
Structure Type MOL
InChI Key SWXXHYTUMIMRFO-KSVNGYGVSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
-0.44
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.43
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 C20H20N6O4
MW 408.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.06

Activity Summary

Ki 12 meas. best 8.21
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.21 8.21 6.2 2
Adenosine receptor A2a
CHEMBL302
 Ki 6.92 6.92 120.0 3
Adenosine receptor A1
CHEMBL226
 Ki 6.25 6.25 560.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.21 6.21 620.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.16 6.16 698.0 3
Adenosine receptor A2a
CHEMBL302
 EC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 6.2 nM 8.21 Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... 12109910
Adenosine receptor A3 Ki = 6.2 nM 8.21 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 17309246
Adenosine receptor A2a Ki = 120.0 nM 6.92 Binding affinity towards adenosine A2A receptor in rat brain striatum 11170643
Adenosine receptor A2a Ki = 120.0 nM 6.92 Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. 8863798
Adenosine receptor A2a Ki = 120.0 nM 6.92 Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS... 7739005
Adenosine receptor A1 Ki = 560.0 nM 6.25 Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... 12109910
Adenosine receptor A1 Ki = 560.0 nM 6.25 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 17309246
Adenosine receptor A2a Ki = 620.0 nM 6.21 Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... 12109910
Adenosine receptor A2a Ki = 620.0 nM 6.21 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 17309246
Adenosine receptor A1 Ki = 698.0 nM 6.16 Binding affinity towards adenosine A1 receptor in rat brain cortex 11170643
Adenosine receptor A1 Ki = 698.0 nM 6.16 Displacement of [3H]CHA from Adenosine A1 receptor of rat brain 8863798
Adenosine receptor A1 Ki = 698.0 nM 6.16 Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a... 7739005
Adenosine receptor A2a EC50 = 1500.0 nM 5.82 Functional activity against adenosine A2a receptor from rat aorta. 7739005

Literature References

PubMed DOI Target Context # Activities
8863798 10.1021/jm960376g Adenosine receptor A2a 3
7739005 10.1021/jm00009a007 Adenosine receptor A2a 3
8863798 10.1021/jm960376g Adenosine receptor A1 2
7739005 10.1021/jm00009a007 Adenosine receptor A1 2
8863798 10.1021/jm960376g Adenosine receptors; A1 & A2a 1
17309246 10.1021/jm060963u Adenosine receptors; A2a & A3 1
17309246 10.1021/jm060963u Adenosine receptors; A1 & A3 1
17309246 10.1021/jm060963u Adenosine receptor A3 1
17309246 10.1021/jm060963u Adenosine receptor A2a 1
17309246 10.1021/jm060963u Adenosine receptor A1 1
7739005 10.1021/jm00009a007 Adenosine receptors; A1 & A2a 1
7739005 10.1021/jm00009a007 ADMET 1
11170643 10.1021/jm0003642 Adenosine receptor A1 1
12109910 10.1021/jm0109762 Adenosine receptors; A2a & A3 1
12109910 10.1021/jm0109762 Adenosine receptors; A1 & A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2b 1
12109910 10.1021/jm0109762 Adenosine receptor A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2a 1
12109910 10.1021/jm0109762 Adenosine receptor A1 1
11170643 10.1021/jm0003642 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine