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Compound Detail

CHEMBL203357

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

Basic Information

ChEMBL ID CHEMBL203357
Phase Preclinical
Structure Type MOL
InChI Key JPMMQQWPKSNQLI-LKCKTBJASA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
-0.86
ALogP
9
HBA
4
HBD
139.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13ClN6O3S
MW 344.78
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.25

Activity Summary

Ki 7 meas. best 9.4
IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.4 9.4 0.4 2
Adenosine receptor A3
CHEMBL256
 IC50 9.0 9.0 1.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.05 7.05 89.2 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.8 6.8 158.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.53 6.53 294.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.4 nM 9.4 Binding affinity for human Adenosine A3 receptor in CHO cells using [125I]-iodo-... 12930138
Adenosine receptor A3 Ki = 0.4 nM 9.4 Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CH... 16392812
Adenosine receptor A3 IC50 = 1.0 nM 9.0 Inhibitory concentration against human Adenosine A3 receptor mediated inhibition... 12930138
Adenosine receptor A1 Ki = 89.2 nM 7.05 Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-p... 12930138
Adenosine receptor A1 Ki = 89.2 nM 7.05 Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO ce... 16392812
Adenosine receptor A2a Ki = 158.0 nM 6.8 Binding affinity for human adenosine A2A receptor in CHO cells using [3H]CGS-216... 12930138
Adenosine receptor A2a Ki = 158.0 nM 6.8 Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in H... 16392812
Adenosine receptor A1 Ki = 294.0 nM 6.53 Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phe... 12930138

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine