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Compound Detail

CHEMBL201706

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CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201706
Phase Preclinical
Structure Type MOL
InChI Key KQEDWUPJFFHILG-QMWPFBOUSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

358.8
MW (Da)
-0.40
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.55
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 C12H15ClN6O3S
MW 358.81
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.37

Activity Summary

Ki 10 meas. best 9.55
IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.55 9.55 0.3 4
Adenosine receptor A3
CHEMBL256
 IC50 9.4 9.4 0.4 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.7 7.7 20.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.7 6.7 198.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.88 5.88 1330.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.2 5.2 6340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.28 nM 9.55 Binding affinity for human Adenosine A3 receptor in CHO cells using [125I]-iodo-... 12930138
Adenosine receptor A3 Ki = 0.28 nM 9.55 Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CH... 16392812
Adenosine receptor A3 Ki = 0.28 nM 9.55 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 19879151
Adenosine receptor A3 Ki = 0.28 nM 9.55 Binding affinity to human adenosine A3 receptor 19879151
Adenosine receptor A3 IC50 = 0.4 nM 9.4 Inhibitory concentration against human Adenosine A3 receptor mediated inhibition... 12930138
Adenosine receptor A2a Ki = 20.0 nM 7.7 Percent displacement of [3H]CGS-21680 from human adenosine A2A receptor expresse... 12930138
Adenosine receptor A1 Ki = 198.0 nM 6.7 Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phe... 12930138
Adenosine receptor A1 Ki = 1330.0 nM 5.88 Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-p... 12930138
Adenosine receptor A1 Ki = 1330.0 nM 5.88 Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO ce... 16392812
Adenosine receptor A1 Ki = 1330.0 nM 5.88 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cell... 19879151
Adenosine receptor A2a Ki = 6340.0 nM 5.2 Binding affinity for rat adenosine A2A receptor of CHO cells using [3H]CGS-21680... 12930138

Literature References

PubMed DOI Target Context # Activities
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A3 3
12930138 10.1021/jm034098e Adenosine receptor A3 2
12930138 10.1021/jm034098e Adenosine receptor A1 2
12930138 10.1021/jm034098e Adenosine receptor A2a 2
16392812 10.1021/jm050595e Adenosine receptor A3 2
16392812 10.1021/jm050595e Adenosine receptor A1 1
16392812 10.1021/jm050595e Adenosine receptor A2a 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A1 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine