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Compound Detail

CHEMBL259319

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N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259319
Phase Preclinical
Structure Type MOL
InChI Key SYSUVQKHSMDCHY-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
4.54
ALogP
6
HBA
1
HBD
97.1
PSA (Ų)
0.68
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 C24H20N4O3
MW 412.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

Ki 4 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.92 8.735 1.2 2
Adenosine receptor A2a
CHEMBL251
 Ki 7.57 7.185 27.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.2 nM 8.92 Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed ... 35068155
Adenosine receptor A1 Ki = 2.8 nM 8.55 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 18258439
Adenosine receptor A2a Ki = 27.2 nM 7.57 Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... 18258439
Adenosine receptor A2a Ki = 159.0 nM 6.8 Displacement of [3H]SCH-58261 from A2A adenosine receptor (unknown origin) expre... 35068155

Literature References

PubMed DOI Target Context # Activities
18258439 10.1016/j.bmc.2008.01.013 Adenosine receptor A1 2
18258439 10.1016/j.bmc.2008.01.013 Adenosine receptor A2a 1
18258439 10.1016/j.bmc.2008.01.013 Adenosine receptor A3 1
35068155 10.1021/acs.jmedchem.1c01636 Adenosine receptor A2a 1
35068155 10.1021/acs.jmedchem.1c01636 Adenosine receptor A1 1
35068155 10.1021/acs.jmedchem.1c01636 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine