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Compound Detail

CHEMBL226585

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O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226585
Phase Preclinical
Structure Type MOL
InChI Key HMQUFUXKXUSFFV-IXPVHAAZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.8
MW (Da)
2.82
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15BrClN5O2S
MW 456.75
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

Ki 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.21 8.13 6.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 6.1 nM 8.21 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 18811138
Adenosine receptor A3 Ki = 8.99 nM 8.05 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17555308

Literature References

PubMed DOI Target Context # Activities
17555308 10.1021/jm070259t Adenosine receptor A3 2
18811138 10.1021/jm8008647 Adenosine receptor A3 2
17555308 10.1021/jm070259t Adenosine receptor A1 1
17555308 10.1021/jm070259t Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine