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Compound Detail

CHEMBL558891

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

Basic Information

ChEMBL ID CHEMBL558891
Phase Preclinical
Structure Type MOL
InChI Key IYAFDRKTMVINNA-IXPVHAAZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
1.95
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.38
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 C16H15ClIN5O3
MW 487.69
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

Ki 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.37 7.37 42.9 1
Adenosine receptor A1
CHEMBL226
 Ki 5.65 5.65 2230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 42.9 nM 7.37 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 19375920
Adenosine receptor A1 Ki = 2230.0 nM 5.65 Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed ... 19375920

Literature References

PubMed DOI Target Context # Activities
19375920 10.1016/j.bmc.2009.03.034 Adenosine receptor A1 1
19375920 10.1016/j.bmc.2009.03.034 Adenosine receptor A3 1
19375920 10.1016/j.bmc.2009.03.034 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine