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Compound Detail

CHEMBL182712

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CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(C)nc(C)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182712
Phase Preclinical
Structure Type MOL
InChI Key ZYCRZKBCOCXUNR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
0.81
ALogP
10
HBA
2
HBD
133.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O5S
MW 476.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.78

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.0 8.0 10.0 1
Phosphodiesterase 1
CHEMBL2095150
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of phosphodiesterase 5 15993055
Phosphodiesterase 1 IC50 = 1000.0 nM 6.0 Inhibition of phosphodiesterase 1 15993055

Literature References

PubMed DOI Target Context # Activities
15993055 10.1016/j.bmcl.2005.05.090 Phosphodiesterase 1 1
15993055 10.1016/j.bmcl.2005.05.090 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine