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Compound Detail

CHEMBL2113450

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113450
Phase Preclinical
Structure Type MOL
InChI Key HJEMREITHZKJMZ-QPXQOZNCSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
0.54
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O4
MW 450.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.32

Activity Summary

Ki 6 meas. best 8.92
EC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 8.92 8.92 1.2 3
Adenosine receptor A1
CHEMBL318
 Ki 6.68 6.68 209.0 3
Adenosine receptor A2a
CHEMBL302
 EC50 6.3 6.3 497.0 2
Adenosine receptor A1
CHEMBL318
 EC50 5.19 5.19 6480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.2 nM 8.92 Binding affinity towards adenosine A2A receptor in rat brain striatum 11170643
Adenosine receptor A2a Ki = 1.2 nM 8.92 Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. 8863798
Adenosine receptor A2a Ki = 1.2 nM 8.92 Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS... 7739005
Adenosine receptor A1 Ki = 209.0 nM 6.68 Binding affinity towards adenosine A1 receptor in rat brain cortex 11170643
Adenosine receptor A1 Ki = 209.0 nM 6.68 Displacement of [3H]CHA from Adenosine A1 receptor of rat brain 8863798
Adenosine receptor A1 Ki = 209.0 nM 6.68 Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a... 7739005
Adenosine receptor A2a EC50 = 497.0 nM 6.3 Vasorelaxation as Adenosine A2A receptor activity in rat aorta 8863798
Adenosine receptor A2a EC50 = 497.0 nM 6.3 Functional activity against adenosine A2a receptor from rat aorta. 7739005
Adenosine receptor A1 EC50 = 6480.0 nM 5.19 Functional activity against adenosine A1 receptor from rat atria. 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
11170643 10.1021/jm0003642 Adenosine receptor A1 1
11170643 10.1021/jm0003642 Adenosine receptor A2a 1
8863798 10.1021/jm960376g Adenosine receptors; A1 & A2a 1
7739005 10.1021/jm00009a007 ADMET 1
7739005 10.1021/jm00009a007 Adenosine receptors; A1 & A2a 1

Data from ChEMBL 36 via Core Engine