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Compound Detail

CHEMBL265587

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265587
Phase Preclinical
Structure Type MOL
InChI Key YDKMYXRWFMGMSJ-MOROJQBDSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
-1.13
ALogP
11
HBA
6
HBD
223.7
PSA (Ų)
0.24
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O7S
MW 506.50
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.65

Activity Summary

Ki 11 meas. best 8.01
IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL3360
 Ki 8.01 8.01 9.7 4
Adenosine receptor A3
CHEMBL256
 Ki 7.83 7.83 14.8 1
Adenosine receptor A1
CHEMBL226
 Ki 7.52 7.52 30.1 1
Adenosine receptor A3
CHEMBL256
 IC50 7.09 7.09 81.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.02 7.02 95.2 1
Adenosine receptor A1
CHEMBL318
 Ki 6.34 6.34 453.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 9.73 nM 8.01 Binding affinity against rat adenosine A3 receptor expressed in CHO cells using ... 9703463
Adenosine receptor A3 Ki = 9.73 nM 8.01 Binding affinity for rat Adenosine A3 receptor 15481989
Adenosine receptor A3 Ki = 9.73 nM 8.01 Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed i... 15990306
Adenosine receptor A3 Ki = 9.73 nM 8.01 Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO ce... 16356715
Adenosine receptor A3 Ki = 14.8 nM 7.83 Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO ... 15481989
Adenosine receptor A1 Ki = 30.1 nM 7.52 Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells 15481989
Adenosine receptor A3 IC50 = 81.0 nM 7.09 Inhibition of (10 uM) forskolin-mediated cAMP production in CHO cells expressing... 15481989
Adenosine receptor A2a Ki = 95.2 nM 7.02 Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO ... 15481989
Adenosine receptor A1 Ki = 453.0 nM 6.34 Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... 9703463
Adenosine receptor A1 Ki = 453.0 nM 6.34 Binding affinity for rat Adenosine A1 receptor 15481989
Adenosine receptor A1 Ki = 453.0 nM 6.34 Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane 15863334
Adenosine receptor A2a Ki = 1180.0 nM 5.93 Binding affinity against adenosine A2A receptor in rat striatal membranes using ... 9703463

Literature References

PubMed DOI Target Context # Activities
15481989 10.1021/jm0408161 Adenosine receptor A3 3
15481989 10.1021/jm0408161 Adenosine receptor A1 2
9703463 10.1021/jm980147p Adenosine receptor A1 1
9703463 10.1021/jm980147p Adenosine receptor A2a 1
9703463 10.1021/jm980147p Adenosine receptor A3 1
9703463 10.1021/jm980147p Adenosine receptors; A1 & A3 1
9703463 10.1021/jm980147p Adenosine receptor A2a and A3 1
15481989 10.1021/jm0408161 Adenosine receptor A2a 1
15481989 10.1021/jm0408161 Adenosine receptors; A1 & A3 1
15481989 10.1021/jm0408161 Adenosine receptors; A2a & A3 1
15990306 10.1016/j.bmcl.2005.05.122 Adenosine receptor A3 1
15863334 10.1016/j.bmcl.2005.03.028 Adenosine receptor A1 1
16356715 10.1016/j.bmcl.2005.11.063 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine