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Compound Detail

CHEMBL563359

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

Basic Information

ChEMBL ID CHEMBL563359
Phase Preclinical
Structure Type MOL
InChI Key JFCMTERYFDMKKL-IXPVHAAZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
1.48
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.59
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 C16H15ClFN5O3
MW 379.78
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.55

Activity Summary

Ki 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.55 6.55 284.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 284.0 nM 6.55 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 19375920

Literature References

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

Data from ChEMBL 36 via Core Engine