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Compound Detail

CHEMBL213425

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Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213425
Phase Preclinical
Structure Type MOL
InChI Key SGZFBLCNGYGISG-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.46
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N5O
MW 367.41
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 6.75
Ki 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 6.98 6.98 104.3 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.75 6.75 180.0 2
Phosphodiesterase 6
CHEMBL2097163
 IC50 6.07 6.07 860.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.12 5.12 7560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 104.3 nM 6.98 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 c... 20937560
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 180.0 nM 6.75 Inhibition of PDE5 16913726
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 180.0 nM 6.75 Inhibition of human platelets PDE5 20937560
Phosphodiesterase 6 IC50 = 860.0 nM 6.07 Inhibition of PDE6 16913726
Adenosine receptor A2b Ki = 7560.0 nM 5.12 Displacement of [3H]DPCPX from human adenosine A2b receptor expressed in HEK293 ... 20937560

Literature References

PubMed DOI Target Context # Activities
16913726 10.1021/jm060265+ Phosphodiesterase 6 1
16913726 10.1021/jm060265+ cGMP-specific 3',5'-cyclic phosphodiesterase 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A1 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A3 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A2a 1
20937560 10.1016/j.bmc.2010.09.043 cGMP-specific 3',5'-cyclic phosphodiesterase 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine