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Compound Detail

CHEMBL1935767

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COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1935767
Phase Preclinical
Structure Type MOL
InChI Key XWFPABOZDIPVNP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
5.02
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N8O3
MW 508.54
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness -1.61

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.09 6.09 815.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 815.0 nM 6.09 Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in ... 22204739

Literature References

PubMed DOI Target Context # Activities
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A1 2
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2a 2
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A3 2
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine